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Jürgen Gauss, Ph.D., Habilitation - Publications

Affiliations: 
Institut für Physikalische Chemie U. of Mainz, Germany 
Area:
Coupled cluster theory, quantum chemistry
Website:
http://www.tc.uni-mainz.de/Gauss.php
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319 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Grazioli L, Schleicher LT, Stopkowicz S, Gauss J. Theoretical prediction of closed-shell paramagnetism for scandium and yttrium hydride. Journal of Computational Chemistry. PMID 38334014 DOI: 10.1002/jcc.27305  0.754
2024 Zhang C, Lipparini F, Stopkowicz S, Gauss J, Cheng L. Cholesky Decomposition-Based Implementation of Relativistic Two-Component Coupled-Cluster Methods for Medium-Sized Molecules. Journal of Chemical Theory and Computation. PMID 38198515 DOI: 10.1021/acs.jctc.3c01236  0.801
2022 Nottoli T, Burger S, Stopkowicz S, Gauss J, Lipparini F. Computation of NMR shieldings at the CASSCF level using gauge-including atomic orbitals and Cholesky decomposition. The Journal of Chemical Physics. 157: 084122. PMID 36050000 DOI: 10.1063/5.0101838  0.746
2021 Burger S, Lipparini F, Gauss J, Stopkowicz S. NMR chemical shift computations at second-order Møller-Plesset perturbation theory using gauge-including atomic orbitals and Cholesky-decomposed two-electron integrals. The Journal of Chemical Physics. 155: 074105. PMID 34418917 DOI: 10.1063/5.0059633  0.752
2021 Stoychev GL, Auer AA, Gauss J, Neese F. DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings. The Journal of Chemical Physics. 154: 164110. PMID 33940835 DOI: 10.1063/5.0047125  0.522
2020 Eriksen JJ, Anderson TA, Deustua JE, Ghanem K, Hait D, Hoffmann MR, Lee S, Levine DS, Magoulas I, Shen J, Tubman NM, Whaley KB, Xu E, Yao Y, Zhang N, ... ... Gauss J, et al. The Ground State Electronic Energy of Benzene. The Journal of Physical Chemistry Letters. 8922-8929. PMID 33022176 DOI: 10.1021/acs.jpclett.0c02621  0.687
2020 Matthews DA, Cheng L, Harding ME, Lipparini F, Stopkowicz S, Jagau TC, Szalay PG, Gauss J, Stanton JF. Coupled-cluster techniques for computational chemistry: The CFOUR program package. The Journal of Chemical Physics. 152: 214108. PMID 32505146 DOI: 10.1063/5.0004837  0.782
2020 Asvany O, Markus CR, Salomon T, Schmid PC, Banhatti S, Brünken S, Lipparini F, Gauss J, Schlemmer S. High-resolution rovibrational spectroscopy of c-C3H2+: The ν7 C–H antisymmetric stretching band Journal of Molecular Structure. 1214: 128023. DOI: 10.1016/J.Molstruc.2020.128023  0.313
2020 Giesen TF, Harding ME, Gauss J, Grabow J, Müller HS. Determination of accurate rest frequencies and hyperfine structure parameters of cyanobutadiyne, HC5N Journal of Molecular Spectroscopy. 371: 111303. DOI: 10.1016/J.Jms.2020.111303  0.42
2020 Melosso M, Dore L, Gauss J, Puzzarini C. Deuterium hyperfine splittings in the rotational spectrum of NH2D as revealed by Lamb-dip spectroscopy Journal of Molecular Spectroscopy. 370: 111291. DOI: 10.1016/J.Jms.2020.111291  0.404
2019 Eriksen JJ, Gauss J. Generalized Many-Body Expanded Full Configuration Interaction Theory. The Journal of Physical Chemistry Letters. 7910-7915. PMID 31774289 DOI: 10.1021/Acs.Jpclett.9B02968  0.421
2019 Brünken S, Lipparini F, Stoffels A, Jusko P, Redlich B, Gauss J, Schlemmer S. Gas-Phase Vibrational Spectroscopy of the Hydrocarbon Cations -CH, HCH and -CH: Structures, Isomers, and the Influence of Ne-tagging. The Journal of Physical Chemistry. A. PMID 31422660 DOI: 10.1021/Acs.Jpca.9B06176  0.346
2019 Eriksen JJ, Gauss J. Many-Body Expanded Full Configuration Interaction. II. Strongly Correlated Regime. Journal of Chemical Theory and Computation. PMID 31381327 DOI: 10.1021/Acs.Jctc.9B00456  0.404
2019 Feng X, Epifanovsky E, Gauss J, Krylov AI. Implementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarks. The Journal of Chemical Physics. 151: 014110. PMID 31272185 DOI: 10.1063/1.5100022  0.351
2019 Kirsch T, Engel F, Gauss J. Analytic evaluation of first-order properties within the mean-field variant of spin-free exact two-component theory. The Journal of Chemical Physics. 150: 204115. PMID 31153222 DOI: 10.1063/1.5095698  0.46
2019 Witsch D, Lutter V, Breier AA, Yamada KMT, Fuchs GW, Gauss J, Giesen TF. Infrared Spectroscopy of Disilicon-Carbide, SiC: The ν Fundamental Band. The Journal of Physical Chemistry. A. PMID 31008598 DOI: 10.1021/Acs.Jpca.9B01605  0.376
2019 Datta D, Gauss J. Accurate prediction of hyperfine coupling tensors for main group elements using a unitary group based rigorously spin-adapted coupled-cluster theory. Journal of Chemical Theory and Computation. PMID 30698956 DOI: 10.1021/Acs.Jctc.8B01048  0.77
2019 Stopkowicz S, Gauss J. A one-electron variant of direct perturbation theory for the treatment of scalar-relativistic effects Molecular Physics. 117: 1242-1251. DOI: 10.1080/00268976.2018.1536812  0.387
2018 Nanda KD, Krylov AI, Gauss J. Communication: The pole structure of the dynamical polarizability tensor in equation-of-motion coupled-cluster theory. The Journal of Chemical Physics. 149: 141101. PMID 30316259 DOI: 10.1063/1.5053727  0.398
2018 Obenchain DA, Spada L, Alessandrini S, Rampino S, Herbers S, Tasinato N, Mendolicchio M, Kraus P, Gauss J, Puzzarini C, Grabow JU, Barone V. On the way to the Sulfur-Sulfur bridge: accurate structural and energetic charac-terization of a homo chalcogen inter-molecular bond. Angewandte Chemie (International Ed. in English). PMID 30303600 DOI: 10.1002/Anie.201810637  0.39
2018 Alessandrini S, Gauss J, Puzzarini C. The Accuracy of Rotational Parameters Predicted by High-level Quantum-Chemical Calculations: The Case Study of Sulfur-Containing Molecules of Astrochemical Interest. Journal of Chemical Theory and Computation. PMID 30141928 DOI: 10.1021/Acs.Jctc.8B00695  0.44
2018 Cheng L, Wang F, Stanton JF, Gauss J. Perturbative treatment of spin-orbit-coupling within spin-free exact two-component theory using equation-of-motion coupled-cluster methods. The Journal of Chemical Physics. 148: 044108. PMID 29390840 DOI: 10.1063/1.5012041  0.727
2017 Eriksen JJ, Lipparini F, Gauss J. Virtual Orbital Many-Body Expansions: A Possible Route Towards the Full Configuration Interaction Limit. The Journal of Physical Chemistry Letters. PMID 28892390 DOI: 10.1021/Acs.Jpclett.7B02075  0.404
2017 Zingsheim O, Martin-Drumel MA, Thorwirth S, Schlemmer S, Gottlieb CA, Gauss J, McCarthy MC. Germanium Dicarbide: Evidence for a T-Shaped Ground State Structure. The Journal of Physical Chemistry Letters. PMID 28742354 DOI: 10.1021/Acs.Jpclett.7B01544  0.364
2017 Lipparini F, Kirsch T, Köhn A, Gauss J. Internally Contracted Multireference Coupled Cluster Calculations with a Spin-Free Dirac-Coulomb Hamiltonian: Application to the Monoxides of Titanium, Zirconium, and Hafnium. Journal of Chemical Theory and Computation. PMID 28609618 DOI: 10.1021/Acs.Jctc.7B00110  0.479
2017 Perera A, Gauss J, Verma P, Morales JA. Benchmark coupled-cluster g-tensor calculations with full inclusion of the two-particle spin-orbit contributions. The Journal of Chemical Physics. 146: 164104. PMID 28456206 DOI: 10.1063/1.4979680  0.655
2017 Cheng L, Gauss J, Ruscic B, Armentrout PB, Stanton JF. Bond dissociation energies for diatomic molecules containing 3d transition metals: Benchmark scalar-relativistic coupled-cluster calculations for twenty molecules. Journal of Chemical Theory and Computation. PMID 28080054 DOI: 10.1021/Acs.Jctc.6B00970  0.698
2016 Faber R, Sauer SP, Gauss J. The Importance of Triples Contributions to NMR Spin-spin Coupling Constants Computed at the CC3 and CCSDT Levels. Journal of Chemical Theory and Computation. PMID 27992184 DOI: 10.1021/Acs.Jctc.6B01003  0.457
2016 Lipparini F, Gauss J. Cost-effective treatment of scalar relativistic effects for multireference systems: a CASSCF implementation based on the spin-free Dirac-Coulomb Hamiltonian. Journal of Chemical Theory and Computation. PMID 27464026 DOI: 10.1021/Acs.Jctc.6B00609  0.397
2016 Eriksen JJ, Matthews DA, Jørgensen P, Gauss J. Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. I. Triples expansions. The Journal of Chemical Physics. 144: 194102. PMID 27208931 DOI: 10.1063/1.4948780  0.435
2016 McCarthy MC, Gauss J. Exotic SiO2H2 Isomers: Theory and Experiment Working in Harmony. The Journal of Physical Chemistry Letters. PMID 27139016 DOI: 10.1021/Acs.Jpclett.6B00632  0.4
2016 Cazzoli G, Kirsch T, Gauss J, Puzzarini C. The rotational spectrum of 17O2 up to the THz region Journal of Quantitative Spectroscopy and Radiative Transfer. 168: 10-16. DOI: 10.1016/J.Jqsrt.2015.08.011  0.368
2015 Thorwirth S, Lutter V, Javadi Javed A, Gauss J, Giesen TF. Gas-Phase Spectroscopic Detection and Structural Elucidation of Carbon-Rich Group 14 Binary Clusters: Linear GeC3Ge. The Journal of Physical Chemistry. A. PMID 26674370 DOI: 10.1021/Acs.Jpca.5B11374  0.346
2015 Stopkowicz S, Gauss J, Lange KK, Tellgren EI, Helgaker T. Coupled-cluster theory for atoms and molecules in strong magnetic fields. The Journal of Chemical Physics. 143: 074110. PMID 26298118 DOI: 10.1063/1.4928056  0.799
2015 Epifanovsky E, Klein K, Stopkowicz S, Gauss J, Krylov AI. Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations. The Journal of Chemical Physics. 143: 064102. PMID 26277122 DOI: 10.1063/1.4927785  0.802
2015 Eriksen JJ, Matthews DA, Jørgensen P, Gauss J. Communication: The performance of non-iterative coupled cluster quadruples models. The Journal of Chemical Physics. 143: 041101. PMID 26233096 DOI: 10.1063/1.4927247  0.346
2015 Datta D, Gauss J. Communication: spin densities within a unitary group based spin-adapted open-shell coupled-cluster theory: analytic evaluation of isotropic hyperfine-coupling constants for the combinatoric open-shell coupled-cluster scheme. The Journal of Chemical Physics. 143: 011101. PMID 26156456 DOI: 10.1063/1.4923436  0.767
2015 Cheng L, Gauss J, Stanton JF. Relativistic coupled-cluster calculations on XeF6: Delicate interplay between electron-correlation and basis-set effects. The Journal of Chemical Physics. 142: 224309. PMID 26071712 DOI: 10.1063/1.4922112  0.7
2015 Puzzarini C, Cazzoli G, Harding ME, Vázquez J, Gauss J. The hyperfine structure in the rotational spectra of D2(17)O and HD(17)O: Confirmation of the absolute nuclear magnetic shielding scale for oxygen. The Journal of Chemical Physics. 142: 124308. PMID 25833580 DOI: 10.1063/1.4916068  0.391
2015 Komorovsky S, Repisky M, Malkin E, Ruud K, Gauss J. Communication: The absolute shielding scales of oxygen and sulfur revisited. The Journal of Chemical Physics. 142: 091102. PMID 25747051 DOI: 10.1063/1.4913634  0.336
2015 Eriksen JJ, Jørgensen P, Gauss J. On the convergence of perturbative coupled cluster triples expansions: error cancellations in the CCSD(T) model and the importance of amplitude relaxation. The Journal of Chemical Physics. 142: 014102. PMID 25573548 DOI: 10.1063/1.4904754  0.325
2015 Cazzoli G, Lattanzi V, Alonso JL, Gauss J, Puzzarini C. THE HYPERFINE STRUCTURE of the ROTATIONAL SPECTRUM of HDO and ITS EXTENSION to the THz REGION: ACCURATE REST FREQUENCIES and SPECTROSCOPIC PARAMETERS for ASTROPHYSICAL OBSERVATIONS Astrophysical Journal. 806. DOI: 10.1088/0004-637X/806/1/100  0.349
2015 Bizzocchi L, Esposti CD, Dore L, Gauss J, Puzzarini C. The Born-Oppenheimer equilibrium bond distance of GeO from millimetre- and submillimetre-wave spectra and quantum-chemical calculations Molecular Physics. 113: 801-807. DOI: 10.1080/00268976.2014.977363  0.384
2015 Mück LA, Thorwirth S, Gauss J. The semi-experimental equilibrium structures of AlCCH and AlNC Journal of Molecular Spectroscopy. 311: 49-53. DOI: 10.1016/J.Jms.2014.12.001  0.351
2014 Cheng L, Gauss J. Perturbative treatment of spin-orbit coupling within spin-free exact two-component theory. The Journal of Chemical Physics. 141: 164107. PMID 25362272 DOI: 10.1063/1.4897254  0.62
2014 Roos C, Köhn A, Gauss J, Diezemann G. The temperature dependence of vibronic lineshapes: linear electron-phonon coupling. The Journal of Chemical Physics. 141: 154110. PMID 25338884 DOI: 10.1063/1.4898081  0.424
2014 Datta D, Gauss J. Analytic first derivatives for a spin-adapted open-shell coupled cluster theory: evaluation of first-order electrical properties. The Journal of Chemical Physics. 141: 104102. PMID 25217899 DOI: 10.1063/1.4894773  0.786
2014 Møllendal H, Samdal S, Gauss J, Guillemin JC. Synthesis, microwave spectrum, quantum chemical calculations, and conformational composition of a novel primary phosphine, cyclopropylethynylphosphine, (C3H5C≡CPH2). The Journal of Physical Chemistry. A. 118: 9419-28. PMID 25170912 DOI: 10.1021/Jp506169G  0.384
2014 Eriksen JJ, Jørgensen P, Olsen J, Gauss J. Equation-of-motion coupled cluster perturbation theory revisited. The Journal of Chemical Physics. 140: 174114. PMID 24811632 DOI: 10.1063/1.4873138  0.408
2014 Eriksen JJ, Kristensen K, Kjærgaard T, Jørgensen P, Gauss J. A Lagrangian framework for deriving triples and quadruples corrections to the CCSD energy. The Journal of Chemical Physics. 140: 064108. PMID 24527901 DOI: 10.1063/1.4862501  0.396
2014 Head-Gordon M, Lüthi HP, Gauss J, Schaefer HF, Stanton JF. Introduction to proceedings of Molecular Quantum Mechanics 2013: Electron correlation: The many-body problem at the heart of chemistry Molecular Physics. 112: 557-558. DOI: 10.1080/00268976.2014.881089  0.462
2014 Cazzoli G, Puzzarini C, Gauss J. Rare isotopic species of hydrogen sulfide: The rotational spectrum of H 2 36 S Astronomy and Astrophysics. 566. DOI: 10.1051/0004-6361/201323298  0.326
2014 Cheng L, Stopkowicz S, Gauss J. Analytic energy derivatives in relativistic quantum chemistry International Journal of Quantum Chemistry. 114: 1108-1127. DOI: 10.1002/Qua.24636  0.406
2013 Datta D, Gauss J. A Non-antisymmetric Tensor Contraction Engine for the Automated Implementation of Spin-Adapted Coupled Cluster Approaches. Journal of Chemical Theory and Computation. 9: 2639-53. PMID 26583859 DOI: 10.1021/Ct400216H  0.75
2013 Matthews DA, Gauss J, Stanton JF. Revisitation of Nonorthogonal Spin Adaptation in Coupled Cluster Theory. Journal of Chemical Theory and Computation. 9: 2567-72. PMID 26583853 DOI: 10.1021/Ct301024V  0.55
2013 Helgaker T, Gauss J, Cazzoli G, Puzzarini C. 33S hyperfine interactions in H2S and SO2 and revision of the sulfur nuclear magnetic shielding scale. The Journal of Chemical Physics. 139: 244308. PMID 24387371 DOI: 10.1063/1.4849177  0.625
2013 Cheng L, Stopkowicz S, Gauss J. Spin-free Dirac-Coulomb calculations augmented with a perturbative treatment of spin-orbit effects at the Hartree-Fock level. The Journal of Chemical Physics. 139: 214114. PMID 24320371 DOI: 10.1063/1.4832739  0.814
2013 Jagau TC, Gauss J, Ruud K. Analytic evaluation of the dipole Hessian matrix in coupled-cluster theory. The Journal of Chemical Physics. 139: 154106. PMID 24160499 DOI: 10.1063/1.4824715  0.48
2013 Cheng L, Gauss J, Stanton JF. Treatment of scalar-relativistic effects on nuclear magnetic shieldings using a spin-free exact-two-component approach. The Journal of Chemical Physics. 139: 054105. PMID 23927241 DOI: 10.1063/1.4816130  0.692
2013 Teale AM, Lutnæs OB, Helgaker T, Tozer DJ, Gauss J. Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations. The Journal of Chemical Physics. 138: 024111. PMID 23320672 DOI: 10.1063/1.4773016  0.659
2013 Puzzarini C, Gauss J. Quantum-chemical determination of Born-Oppenheimer breakdown parameters for rotational constants: The open-shell species CN, CO+ and BO Molecular Physics. 111: 2204-2210. DOI: 10.1080/00268976.2013.797614  0.442
2013 Stopkowicz S, Cheng L, Harding ME, Puzzarini C, Gauss J. The bromine nuclear quadrupole moment revisited Molecular Physics. 111: 1382-1389. DOI: 10.1080/00268976.2013.796072  0.424
2013 Matthews DA, Gauss J, Stanton JF. Revisitation of nonorthogonal spin adaptation in coupled cluster theory Journal of Chemical Theory and Computation. 9: 2567-2572. DOI: 10.1021/ct301024v  0.507
2013 Köhn A, Hanauer M, Mück LA, Jagau TC, Gauss J. State-specific multireference coupled-cluster theory Wiley Interdisciplinary Reviews: Computational Molecular Science. 3: 176-197. DOI: 10.1002/Wcms.1120  0.411
2012 Cheng L, Stopkowicz S, Stanton JF, Gauss J. The route to high accuracy in ab initio calculations of Cu quadrupole-coupling constants. The Journal of Chemical Physics. 137: 224302. PMID 23248998 DOI: 10.1063/1.4767767  0.822
2012 Puzzarini C, Cazzoli G, Gauss J. The rotational spectra of HD17O and D2(17)O: experiment and quantum-chemical calculations. The Journal of Chemical Physics. 137: 154311. PMID 23083169 DOI: 10.1063/1.4758316  0.365
2012 Jagau TC, Gauss J. Linear-response theory for Mukherjee's multireference coupled-cluster method: excitation energies. The Journal of Chemical Physics. 137: 044116. PMID 22852606 DOI: 10.1063/1.4734309  0.453
2012 Jagau TC, Gauss J. Linear-response theory for Mukherjee's multireference coupled-cluster method: static and dynamic polarizabilities. The Journal of Chemical Physics. 137: 044115. PMID 22852605 DOI: 10.1063/1.4734308  0.419
2012 Puzzarini C, Cazzoli G, López JC, Alonso JL, Baldacci A, Baldan A, Stopkowicz S, Cheng L, Gauss J. Rotational spectra of rare isotopic species of fluoroiodomethane: determination of the equilibrium structure from rotational spectroscopy and quantum-chemical calculations. The Journal of Chemical Physics. 137: 024310. PMID 22803539 DOI: 10.1063/1.4731284  0.81
2012 Evangelista FA, Hanauer M, Köhn A, Gauss J. A sequential transformation approach to the internally contracted multireference coupled cluster method. The Journal of Chemical Physics. 136: 204108. PMID 22667541 DOI: 10.1063/1.4718704  0.375
2012 Mück LA, Gauss J. Communication: spin-orbit splittings in degenerate open-shell states via Mukherjee's multireference coupled-cluster theory: a measure for the coupling contribution. The Journal of Chemical Physics. 136: 111103. PMID 22443742 DOI: 10.1063/1.3694132  0.464
2012 Cazzoli G, Puzzarini C, Gauss J. Rotational spectrum of silyl chloride: Hyperfine structure and equilibrium geometry Molecular Physics. 110: 2359-2369. DOI: 10.1080/00268976.2012.680518  0.364
2012 Guzmán V, Roueff E, Gauss J, Pety J, Gratier P, Goicoechea JR, Gerin M, Teyssier D. The hyperfine structure in the rotational spectrum of CF+ (Research Note) Astronomy and Astrophysics. 548. DOI: 10.1051/0004-6361/201220174  0.332
2012 Jagau TC, Gauss J. Ground and excited state geometries via Mukherjee's multireference coupled-cluster method Chemical Physics. 401: 73-87. DOI: 10.1016/J.Chemphys.2011.10.016  0.441
2012 Evangelista FA, Gauss J. On the approximation of the similarity-transformed Hamiltonian in single-reference and multireference coupled cluster theory Chemical Physics. 401: 27-35. DOI: 10.1016/J.Chemphys.2011.08.006  0.478
2011 Vázquez J, Harding ME, Stanton JF, Gauss J. Vibrational Energy Levels via Finite-Basis Calculations Using a Quasi-Analytic Form of the Kinetic Energy. Journal of Chemical Theory and Computation. 7: 1428-1442. PMID 26610133 DOI: 10.1021/Ct100711U  0.588
2011 Thorwirth S, Mück LA, Gauss J, Tamassia F, Lattanzi V, McCarthy MC. Silicon Oxysulfide, OSiS: Rotational Spectrum, Quantum-Chemical Calculations, and Equilibrium Structure. The Journal of Physical Chemistry Letters. 2: 1228-31. PMID 26295414 DOI: 10.1021/Jz200368X  0.417
2011 Cheng L, Gauss J. Analytic second derivatives for the spin-free exact two-component theory. The Journal of Chemical Physics. 135: 244104. PMID 22225141 DOI: 10.1063/1.3667202  0.614
2011 Schwalbach W, Stopkowicz S, Cheng L, Gauss J. Direct perturbation theory in terms of energy derivatives: scalar-relativistic treatment up to sixth order. The Journal of Chemical Physics. 135: 194114. PMID 22112073 DOI: 10.1063/1.3659316  0.815
2011 Cheng L, Gauss J. Analytic energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian. The Journal of Chemical Physics. 135: 084114. PMID 21895166 DOI: 10.1063/1.3624397  0.637
2011 Harding ME, Vázquez J, Gauss J, Stanton JF, Kállay M. Towards highly accurate ab initio thermochemistry of larger systems: benzene. The Journal of Chemical Physics. 135: 044513. PMID 21806144 DOI: 10.1063/1.3609250  0.578
2011 Cheng L, Gauss J. Analytical evaluation of first-order electrical properties based on the spin-free Dirac-Coulomb Hamiltonian. The Journal of Chemical Physics. 134: 244112. PMID 21721617 DOI: 10.1063/1.3601056  0.662
2011 Stopkowicz S, Gauss J. Fourth-order relativistic corrections to electrical first-order properties using direct perturbation theory. The Journal of Chemical Physics. 134: 204106. PMID 21639423 DOI: 10.1063/1.3587633  0.793
2011 Puzzarini C, Cazzoli G, López JC, Alonso JL, Baldacci A, Baldan A, Stopkowicz S, Cheng L, Gauss J. Spectroscopic investigation of fluoroiodomethane, CH2FI: Fourier-transform microwave and millimeter-/submillimeter-wave spectroscopy and quantum-chemical calculations. The Journal of Chemical Physics. 134: 174312. PMID 21548692 DOI: 10.1063/1.3583498  0.814
2011 Evangelista FA, Gauss J. An orbital-invariant internally contracted multireference coupled cluster approach. The Journal of Chemical Physics. 134: 114102. PMID 21428602 DOI: 10.1063/1.3559149  0.4
2011 Harding ME, Gauss J, Schleyer Pv. Why benchmark-quality computations are needed to reproduce 1-adamantyl cation NMR chemical shifts accurately. The Journal of Physical Chemistry. A. 115: 2340-4. PMID 21361308 DOI: 10.1021/Jp1103356  0.448
2011 Rezabal E, Gauss J, Matxain JM, Berger R, Diefenbach M, Holthausen MC. Quantum chemical assessment of the binding energy of CuO+. The Journal of Chemical Physics. 134: 064304. PMID 21322677 DOI: 10.1063/1.3537797  0.471
2011 Stopkowicz S, Gauss J. Direct perturbation theory in terms of energy derivatives: fourth-order relativistic corrections at the Hartree-Fock level. The Journal of Chemical Physics. 134: 064114. PMID 21322668 DOI: 10.1063/1.3522766  0.786
2011 McCarthy MC, Gottlieb CA, Thaddeus P, Thorwirth S, Gauss J. Rotational spectra and equilibrium structures of H2SiS and Si2S. The Journal of Chemical Physics. 134: 034306. PMID 21261352 DOI: 10.1063/1.3510732  0.317
2011 Cazzoli G, Cludi L, Puzzarini C, Stoppa P, Pietropolli Charmet A, Tasinato N, Baldacci A, Baldan A, Giorgianni S, Wugt Larsen R, Stopkowicz S, Gauss J. Microwave, high-resolution infrared, and quantum chemical investigations of CHBrF2: ground and v4 = 1 states. The Journal of Physical Chemistry. A. 115: 453-9. PMID 21174444 DOI: 10.1021/Jp110510V  0.779
2011 Cazzoli G, Puzzarini C, Stopkowicz S, Gauss J. Precise laboratory measurements of trans-DCOOH and trans-HCOOD for astrophysical observations Astrophysical Journal, Supplement Series. 196. DOI: 10.1088/0067-0049/196/1/10  0.426
2011 Metzroth T, Hoffmann A, Martín-Rapún R, Smulders MMJ, Pieterse K, Palmans ARA, Vekemans JAJM, Meijer EW, Spiess HW, Gauss J. Unravelling the fine structure of stacked bipyridine diamine-derived C3-discotics as determined by X-ray diffraction, quantum-chemical calculations, fast-MAS NMR and CD spectroscopy Chemical Science. 2: 69-76. DOI: 10.1039/C0Sc00292E  0.334
2011 Vázquez J, Harding ME, Stanton JF, Gauss J. Vibrational energy levels via finite-basis calculations using a quasi-analytic form of the kinetic energy Journal of Chemical Theory and Computation. 7: 1428-1442. DOI: 10.1021/ct100711u  0.486
2011 Cazzoli G, Puzzarini C, Stopkowicz S, Gauss J. The rotational spectrum of trans-DCOOD: Lamb-dip measurements, THz spectroscopy and quantum-chemical calculations Chemical Physics Letters. 502: 42-47. DOI: 10.1016/J.Cplett.2010.12.023  0.432
2011 Klein K, Garand E, Ichino T, Neumark DM, Gauss J, Stanton JF. Quantitative vibronic coupling calculations: The formyloxyl radical Theoretical Chemistry Accounts. 129: 527-543. DOI: 10.1007/S00214-011-0893-0  0.578
2010 Prochnow E, Harding ME, Gauss J. Parallel Calculation of CCSDT and Mk-MRCCSDT Energies. Journal of Chemical Theory and Computation. 6: 2339-2347. PMID 26613490 DOI: 10.1021/Ct1002016  0.438
2010 Lattanzi V, Thorwirth S, Halfen DT, Mück LA, Ziurys LM, Thaddeus P, Gauss J, McCarthy MC. Bonding in the heavy analogue of hydrogen cyanide: the curious case of bridged HPSi. Angewandte Chemie (International Ed. in English). 49: 5661-4. PMID 20818754 DOI: 10.1002/Anie.201001938  0.402
2010 Evangelista FA, Gauss J. Insights into the orbital invariance problem in state-specific multireference coupled cluster theory. The Journal of Chemical Physics. 133: 044101. PMID 20687627 DOI: 10.1063/1.3456546  0.453
2010 Tarczay G, Szalay PG, Gauss J. First-principles calculation of electron spin-rotation tensors. The Journal of Physical Chemistry. A. 114: 9246-52. PMID 20684654 DOI: 10.1021/Jp103789X  0.478
2010 Jagau TC, Prochnow E, Evangelista FA, Gauss J. Analytic gradients for Mukherjee's multireference coupled-cluster method using two-configurational self-consistent-field orbitals. The Journal of Chemical Physics. 132: 144110. PMID 20405988 DOI: 10.1063/1.3370847  0.454
2010 Evangelista FA, Prochnow E, Gauss J, Schaefer HF. Perturbative triples corrections in state-specific multireference coupled cluster theory. The Journal of Chemical Physics. 132: 074107. PMID 20170215 DOI: 10.1063/1.3305335  0.445
2010 Puzzarini C, Stanton JF, Gauss J. Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy International Reviews in Physical Chemistry. 29: 273-367. DOI: 10.1080/01442351003643401  0.529
2010 Cazzoli G, Dore L, Puzzarini C, Gauss J. The hyperfine structure in the rotational spectra of D2O: Lamb-dip measurements and quantum-chemical calculations Molecular Physics. 108: 2335-2342. DOI: 10.1080/00268976.2010.484395  0.377
2010 Gauss J, Puzzarini C. Quantum-chemical calculation of Born-Oppenheimer breakdown parameters to rotational constants Molecular Physics. 108: 269-277. DOI: 10.1080/00268970903433507  0.425
2010 Cazzoli G, Puzzarini C, Stopkowicz S, Gauss J. Hyperfine structure in the rotational spectra of trans-formic acid: Lamb-dip measurements and quantum-chemical calculations Astronomy and Astrophysics. 520. DOI: 10.1051/0004-6361/201014787  0.373
2010 Dore L, Bizzocchi L, Degli Esposti C, Gauss J. The magnetic hyperfine structure in the rotational spectrum of H 2CNH Journal of Molecular Spectroscopy. 263: 44-50. DOI: 10.1016/J.Jms.2010.06.012  0.37
2010 Pabst M, Köhn A, Gauss J, Stanton JF. A worrisome failure of the CC2 coupled-cluster method when applied to ozone Chemical Physics Letters. 495: 135-140. DOI: 10.1016/J.Cplett.2010.06.023  0.59
2009 Puzzarini C, Cazzoli G, Harding ME, Vázquez J, Gauss J. A new experimental absolute nuclear magnetic shielding scale for oxygen based on the rotational hyperfine structure of H(2)(17)O. The Journal of Chemical Physics. 131: 234304. PMID 20025326 DOI: 10.1063/1.3274062  0.416
2009 Wang F, Gauss J. Analytic second derivatives in closed-shell coupled-cluster theory with spin-orbit coupling. The Journal of Chemical Physics. 131: 164113. PMID 19894933 DOI: 10.1063/1.3245954  0.486
2009 Gauss J, Kállay M, Neese F. Calculation of electronic g-tensors using coupled cluster theory. The Journal of Physical Chemistry. A. 113: 11541-9. PMID 19848425 DOI: 10.1021/Jp9028535  0.609
2009 Lutnaes OB, Teale AM, Helgaker T, Tozer DJ, Ruud K, Gauss J. Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations. The Journal of Chemical Physics. 131: 144104. PMID 19831430 DOI: 10.1063/1.3242081  0.635
2009 Varner ME, Harding ME, Vázquez J, Gauss J, Stanton JF. Dissociation energy of the HOOO radical. The Journal of Physical Chemistry. A. 113: 11238-41. PMID 19785472 DOI: 10.1021/Jp907262S  0.581
2009 Prochnow E, Evangelista FA, Schaefer HF, Allen WD, Gauss J. Analytic gradients for the state-specific multireference coupled cluster singles and doubles model. The Journal of Chemical Physics. 131: 064109. PMID 19691380 DOI: 10.1063/1.3204017  0.46
2009 Vázquez J, Harding ME, Gauss J, Stanton JF. High-accuracy extrapolated ab initio thermochemistry of the propargyl radical and the singlet C(3)H(2) carbenes. The Journal of Physical Chemistry. A. 113: 12447-53. PMID 19583197 DOI: 10.1021/Jp9029908  0.396
2009 Ichino T, Gauss J, Stanton JF. Quasidiabatic states described by coupled-cluster theory. The Journal of Chemical Physics. 130: 174105. PMID 19425767 DOI: 10.1063/1.3127246  0.601
2009 Janke M, Rudzevich Y, Molokanova O, Metzroth T, Mey I, Diezemann G, Marszalek PE, Gauss J, Böhmer V, Janshoff A. Mechanically interlocked calix[4]arene dimers display reversible bond breakage under force. Nature Nanotechnology. 4: 225-9. PMID 19350031 DOI: 10.1038/Nnano.2008.416  0.34
2009 Koerber M, Baum O, Giesen TF, Schlemmer S, Hahn J, Gauss J. Characterization of cis- and trans-HSSOH via rotational spectroscopy and quantum-chemical calculations. Inorganic Chemistry. 48: 2269-72. PMID 19235986 DOI: 10.1021/Ic802076F  0.321
2009 Van Der Tak FFS, Müller HSP, Harding ME, Gauss J. Hyperfine structure in the J = 1-0 transitions of DCO+, DNC, and HN 13C: Astronomical observations and quantum-chemical calculations Astronomy and Astrophysics. 507: 347-354. DOI: 10.1051/0004-6361/200912912  0.383
2009 Koerber M, Baum O, Hahn U, Gauss J, Giesen TF, Schlemmer S. The rotational gas-phase spectrum of trans- and cis-HSSOH at 100 GHz Journal of Molecular Spectroscopy. 257: 34-39. DOI: 10.1016/J.Jms.2009.06.007  0.36
2009 Cazzoli G, Puzzarini C, Harding ME, Gauss J. The hyperfine structure in the rotational spectrum of water: Lamb-dip technique and quantum-chemical calculations Chemical Physics Letters. 473: 21-25. DOI: 10.1016/J.Cplett.2009.03.045  0.373
2009 Auer AA, Gauss J. Orbital instabilities and spin-symmetry breaking in coupled-cluster calculations of indirect nuclear spin-spin coupling constants Chemical Physics. 356: 7-13. DOI: 10.1016/J.Chemphys.2008.10.044  0.496
2008 Harding ME, Metzroth T, Gauss J, Auer AA. Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives. Journal of Chemical Theory and Computation. 4: 64-74. PMID 26619980 DOI: 10.1021/Ct700152C  0.47
2008 Wang F, Gauss J. Analytic energy gradients in closed-shell coupled-cluster theory with spin-orbit coupling. The Journal of Chemical Physics. 129: 174110. PMID 19045336 DOI: 10.1063/1.3000010  0.509
2008 Stopkowicz S, Gauss J. Relativistic corrections to electrical first-order properties using direct perturbation theory. The Journal of Chemical Physics. 129: 164119. PMID 19045259 DOI: 10.1063/1.2998300  0.796
2008 Kállay M, Gauss J. Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical Hartree-Fock case. The Journal of Chemical Physics. 129: 144101. PMID 19045128 DOI: 10.1063/1.2988052  0.463
2008 Klein K, Gauss J. Perturbative calculation of spin-orbit splittings using the equation-of-motion ionization-potential coupled-cluster ansatz. The Journal of Chemical Physics. 129: 194106. PMID 19026044 DOI: 10.1063/1.3013199  0.494
2008 Thorwirth S, Gauss J, McCarthy MC, Shindo F, Thaddeus P. Rotational spectrum and equilibrium structure of silanethione, H2Si=S. Chemical Communications (Cambridge, England). 5292-4. PMID 18985187 DOI: 10.1039/B814558J  0.4
2008 Wang F, Gauss J, van Wüllen C. Closed-shell coupled-cluster theory with spin-orbit coupling. The Journal of Chemical Physics. 129: 064113. PMID 18715057 DOI: 10.1063/1.2968136  0.445
2008 Harding ME, Lenhart M, Auer AA, Gauss J. Quantitative prediction of gas-phase 19F nuclear magnetic shielding constants. The Journal of Chemical Physics. 128: 244111. PMID 18601321 DOI: 10.1063/1.2943145  0.491
2008 Puzzarini C, Heckert M, Gauss J. The accuracy of rotational constants predicted by high-level quantum-chemical calculations. I. molecules containing first-row atoms. The Journal of Chemical Physics. 128: 194108. PMID 18500857 DOI: 10.1063/1.2912941  0.467
2008 Evangelista FA, Simmonett AC, Allen WD, Schaefer HF, Gauss J. Triple excitations in state-specific multireference coupled cluster theory: application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems. The Journal of Chemical Physics. 128: 124104. PMID 18376905 DOI: 10.1063/1.2834927  0.38
2008 Harding ME, Vázquez J, Ruscic B, Wilson AK, Gauss J, Stanton JF. High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview. The Journal of Chemical Physics. 128: 114111. PMID 18361558 DOI: 10.1063/1.2835612  0.537
2008 Fückel B, Köhn A, Harding ME, Diezemann G, Hinze G, Basché T, Gauss J. Theoretical investigation of electronic excitation energy transfer in bichromophoric assemblies. The Journal of Chemical Physics. 128: 074505. PMID 18298155 DOI: 10.1063/1.2829531  0.422
2008 Werner HJ, Kállay M, Gauss J. The barrier height of the F+H2 reaction revisited: coupled-cluster and multireference configuration-interaction benchmark calculations. The Journal of Chemical Physics. 128: 034305. PMID 18205496 DOI: 10.1063/1.2822905  0.465
2008 Cazzoli G, Puzzarini C, Stopkowicz S, Gauss J. The hyperfine structure in the rotational spectra of bromofluoromethane: Lamb-dip technique and quantum-chemical calculations Molecular Physics. 106: 1181-1192. DOI: 10.1080/00268970802056052  0.405
2008 Thorwirth S, Harding ME, Muders D, Gauss J. The empirical equilibrium structure of diacetylene Journal of Molecular Spectroscopy. 251: 220-223. DOI: 10.1016/J.Jms.2008.02.020  0.311
2008 Varner ME, Harding ME, Gauss J, Stanton JF. On the geometry of the HO3 radical Chemical Physics. 346: 53-55. DOI: 10.1016/J.Chemphys.2008.02.001  0.533
2008 Spahn H, Müller HSP, Giesen TF, Grabow JU, Harding ME, Gauss J, Schlemmer S. Rotational spectra and hyperfine structure of isotopic species of deuterated cyanoacetylene, DC3N Chemical Physics. 346: 132-138. DOI: 10.1016/J.Chemphys.2007.12.018  0.398
2008 Metzroth T, Lenhart M, Gauss J. A quantum-chemical investigation of the geometry and NMR chemical shifts of bilirubin Applied Magnetic Resonance. 33: 457-467. DOI: 10.1007/S00723-008-0085-9  0.376
2007 Puzzarini C, Cazzoli G, Baldacci A, Baldan A, Michauk C, Gauss J. Rotational spectra of rare isotopic species of bromofluoromethane: determination of the equilibrium structure from ab initio calculations and microwave spectroscopy. The Journal of Chemical Physics. 127: 164302. PMID 17979333 DOI: 10.1063/1.2790895  0.481
2007 O'Neill DP, Kállay M, Gauss J. Calculation of frequency-dependent hyperpolarizabilities using general coupled-cluster models. The Journal of Chemical Physics. 127: 134109. PMID 17919013 DOI: 10.1063/1.2770714  0.455
2007 Gauss J, Ruud K, Kállay M. Gauge-origin independent calculation of magnetizabilities and rotational g tensors at the coupled-cluster level. The Journal of Chemical Physics. 127: 074101. PMID 17718600 DOI: 10.1063/1.2755664  0.481
2007 Michauk C, Gauss J. Perturbative treatment of scalar-relativistic effects in coupled-cluster calculations of equilibrium geometries and harmonic vibrational frequencies using analytic second-derivative techniques. The Journal of Chemical Physics. 127: 044106. PMID 17672680 DOI: 10.1063/1.2751161  0.475
2007 Tajti A, Szalay PG, Gauss J. Perturbative treatment of the electron-correlation contribution to the diagonal Born-Oppenheimer correction. The Journal of Chemical Physics. 127: 014102. PMID 17627332 DOI: 10.1063/1.2744014  0.462
2007 Pisula W, Tomović Z, Watson MD, Müllen K, Kussmann J, Ochsenfeld C, Metzroth T, Gauss J. Helical packing of discotic hexaphenyl hexa-peri-hexabenzocoronenes: theory and experiment. The Journal of Physical Chemistry. B. 111: 7481-7. PMID 17555344 DOI: 10.1021/Jp071167I  0.329
2007 O'Neill DP, Kállay M, Gauss J. Analytic evaluation of Raman intensities in coupled-cluster theory Molecular Physics. 105: 2447-2453. DOI: 10.1080/00268970701516412  0.454
2006 Fückel B, Hinze G, Diezemann G, Nolde F, Müllen K, Gauss J, Basché T. Flexibility of phenylene oligomers revealed by single molecule spectroscopy. The Journal of Chemical Physics. 125: 144903. PMID 17042646 DOI: 10.1063/1.2355488  0.363
2006 Gauss J, Tajti A, Kállay M, Stanton JF, Szalay PG. Analytic calculation of the diagonal Born-Oppenheimer correction within configuration-interaction and coupled-cluster theory. The Journal of Chemical Physics. 125: 144111. PMID 17042583 DOI: 10.1063/1.2356465  0.624
2006 Bomble YJ, Vázquez J, Kállay M, Michauk C, Szalay PG, Császár AG, Gauss J, Stanton JF. High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification. The Journal of Chemical Physics. 125: 64108. PMID 16942274 DOI: 10.1063/1.2206789  0.573
2006 Cazzoli G, Puzzarini C, Gambi A, Gauss J. Rotational spectra of 1-chloro-2-fluoroethylene. I. Main isotopologues and deuterated species of the trans isomer. The Journal of Chemical Physics. 125: 054313. PMID 16942219 DOI: 10.1063/1.2217372  0.375
2006 Puzzarini C, Cazzoli G, Gambi A, Gauss J. Rotational spectra of 1-chloro-2-fluoroethylene. II. Equilibrium structures of the cis and trans isomer. The Journal of Chemical Physics. 125: 054307. PMID 16942213 DOI: 10.1063/1.2220041  0.477
2006 Heckert M, Kállay M, Tew DP, Klopper W, Gauss J. Basis-set extrapolation techniques for the accurate calculation of molecular equilibrium geometries using coupled-cluster theory. The Journal of Chemical Physics. 125: 44108. PMID 16942135 DOI: 10.1063/1.2217732  0.323
2006 Heckert M, Heun O, Gauss J, Szalay PG. Towards a spin-adapted coupled-cluster theory for high-spin open-shell states. The Journal of Chemical Physics. 124: 124105. PMID 16599660 DOI: 10.1063/1.2179070  0.403
2006 Rizzo A, Puzzarini C, Coriani S, Gauss J. The nuclear-spin-rotation constants of HCY, HSiY, and SiY(2) (Y=F, Cl): an ab initio study. The Journal of Chemical Physics. 124: 64302. PMID 16483202 DOI: 10.1063/1.2165177  0.456
2006 Beckers H, Esser S, Metzroth T, Behnke M, Willner H, Gauss J, Hahn J. Low-pressure pyrolysis of tBu2SO: synthesis and IR spectroscopic detection of HSOH. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 832-44. PMID 16240313 DOI: 10.1002/Chem.200500104  0.352
2006 Kállay M, Gauss J. Analytic second derivatives for general coupled-cluster and configuration-interaction models. The Journal of Chemical Physics. 120: 6841-8. PMID 15267583 DOI: 10.1063/1.1668632  0.317
2006 Kállay M, Gauss J. Analytic second derivatives for general coupled-cluster and configuration-interaction models. The Journal of Chemical Physics. 120: 6841-8. PMID 15267583 DOI: 10.1063/1.1668632  0.317
2006 Willitsch S, Merkt F, Kállay M, Gauss J. Thermochemical properties of small open-shell systems: Experimental and high-level ab initio results for NH2 and NH2 + Molecular Physics. 104: 1457-1461. DOI: 10.1080/13895260500518551  0.429
2006 Kállay M, Gauss J. Calculation of frequency-dependent polarizabilities using general coupled-cluster models Journal of Molecular Structure: Theochem. 768: 71-77. DOI: 10.1016/J.Theochem.2006.05.021  0.435
2006 Baum O, Esser S, Gierse N, Brünken S, Lewen F, Hahn J, Gauss J, Schlemmer S, Giesen TF. Gas-phase detection of HSOD and empirical equilibrium structure of oxadisulfane Journal of Molecular Structure. 795: 256-262. DOI: 10.1016/J.Molstruc.2006.02.037  0.329
2005 Kállay M, Gauss J. Approximate treatment of higher excitations in coupled-cluster theory. The Journal of Chemical Physics. 123: 214105. PMID 16356037 DOI: 10.1063/1.2121589  0.433
2005 Coriani S, Marchesan D, Gauss J, Hättig C, Helgaker T, Jørgensen P. The accuracy of ab initio molecular geometries for systems containing second-row atoms. The Journal of Chemical Physics. 123: 184107. PMID 16292899 DOI: 10.1063/1.2104387  0.634
2005 Bomble YJ, Stanton JF, Kállay M, Gauss J. Coupled-cluster methods including noniterative corrections for quadruple excitations. The Journal of Chemical Physics. 123: 054101. PMID 16108625 DOI: 10.1063/1.1950567  0.596
2005 Lin YC, Jusélius J, Sundholm D, Gauss J. Magnetically induced current densities in Al4 (2-) and Al4 (4-) species studied at the coupled-cluster level. The Journal of Chemical Physics. 122: 214308. PMID 15974739 DOI: 10.1063/1.1924590  0.308
2005 Bomble YJ, Saeh JC, Stanton JF, Szalay PG, Kállay M, Gauss J. Equation-of-motion coupled-cluster methods for ionized states with an approximate treatment of triple excitations. The Journal of Chemical Physics. 122: 154107. PMID 15945625 DOI: 10.1063/1.1884600  0.576
2005 Schulz-Dobrick M, Metzroth T, Spiess HW, Gauss J, Schnell I. Determining the geometry of hydrogen bonds in solids with picometer accuracy by quantum-chemical calculations and NMR spectroscopy. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 6: 315-27. PMID 15751355 DOI: 10.1002/Cphc.200400338  0.38
2005 Cazzoli G, Puzzarini C, Gauss J. The rare isotopomers of HCN: HC15N and DC15N. Rotational spectrum and resolved nuclear hyperfine structures due to 15N and D Astrophysical Journal, Supplement Series. 159: 181-188. DOI: 10.1086/430209  0.363
2005 Heckert M, Kállay M, Gauss J. Molecular equilibrium geometries based on coupled-cluster calculations including quadruple excitations Molecular Physics. 103: 2109-2115. DOI: 10.1080/00268970500083416  0.435
2005 Sałek P, Helgaker T, Vahtras O, Ågren H, Jonsson D, Gauss J. A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilities Molecular Physics. 103: 439-450. DOI: 10.1080/00268970412331319254  0.612
2005 Puzzarini C, Coriani S, Rizzo A, Gauss J. Critical analysis of the spin-rotation constants of CF2 and CCl2: A theoretical investigation Chemical Physics Letters. 409: 118-123. DOI: 10.1016/J.Cplett.2005.04.099  0.442
2004 Tajti A, Szalay PG, Császár AG, Kállay M, Gauss J, Valeev EF, Flowers BA, Vázquez J, Stanton JF. HEAT: High accuracy extrapolated ab initio thermochemistry. The Journal of Chemical Physics. 121: 11599-613. PMID 15634125 DOI: 10.1063/1.1811608  0.62
2004 Rizzo A, Kállay M, Gauss J, Paw?owski F, Jørgensen P, Hättig C. The Cotton-Mouton effect of neon and argon: a benchmark study using highly correlated coupled cluster wave functions. The Journal of Chemical Physics. 121: 9461-73. PMID 15538867 DOI: 10.1063/1.1805491  0.424
2004 Kállay M, Gauss J. Calculation of excited-state properties using general coupled-cluster and configuration-interaction models. The Journal of Chemical Physics. 121: 9257-69. PMID 15538846 DOI: 10.1063/1.1805494  0.439
2004 Chan GK, Kállay M, Gauss J. State-of-the-art density matrix renormalization group and coupled cluster theory studies of the nitrogen binding curve. The Journal of Chemical Physics. 121: 6110-6. PMID 15446905 DOI: 10.1063/1.1783212  0.442
2004 Wu J, Fechtenkötter A, Gauss J, Watson MD, Kastler M, Fechtenkötter C, Wagner M, Müllen K. Controlled self-assembly of hexa-peri-hexabenzocoronenes in solution. Journal of the American Chemical Society. 126: 11311-21. PMID 15355114 DOI: 10.1021/Ja047577R  0.33
2004 Bomble YJ, Sattelmeyer KW, Stanton JF, Gauss J. On the vertical excitation energy of cyclopentadiene. The Journal of Chemical Physics. 121: 5236-40. PMID 15352816 DOI: 10.1063/1.1780159  0.587
2004 Jusélius J, Sundholm D, Gauss J. Calculation of current densities using gauge-including atomic orbitals. The Journal of Chemical Physics. 121: 3952-63. PMID 15332941 DOI: 10.1063/1.1773136  0.305
2004 Boese AD, Oren M, Atasoylu O, Martin JM, Kallay M, Gauss J. W3 theory: robust computational thermochemistry in the kJ/mol accuracy range. The Journal of Chemical Physics. 120: 4129-41. PMID 15268579 DOI: 10.1063/1.1638736  0.416
2004 Flowers BA, Szalay PG, Stanton JF, Kállay M, Gauss J, Császár AG. Benchmark Thermochemistry of the Hydroperoxyl Radical Journal of Physical Chemistry A. 108: 3195-3199. DOI: 10.1021/Jp037347J  0.607
2004 Szalay PG, Thøgersen LS, Olsen J, Kállay M, Gauss J. Equilibrium Geometry of the Ethynyl (CCH) Radical Journal of Physical Chemistry A. 108: 3030-3034. DOI: 10.1021/Jp036885T  0.363
2003 Auer A, Gauss J, Stanton JF. Quantitative prediction of gas-phase 13C nuclear magnetic shielding constants Journal of Chemical Physics. 118: 10407-10417. DOI: 10.1063/1.1574314  0.376
2003 Coriani S, Halkier A, Jonsson D, Gauss J, Rizzo A, Christiansen O. On the electric field gradient induced birefringence and electric quadrupole moment of CO, N2O, and OCS Journal of Chemical Physics. 118: 7329-7339. DOI: 10.1063/1.1562198  0.392
2003 Larsen RW, Pawłowski F, Hegelund F, Jørgensen P, Gauss J, Nelander B. The equilibrium structure of trans-glyoxal from experimental rotational constants and calculated vibration-rotation interaction constants Physical Chemistry Chemical Physics. 5: 5031-5037. DOI: 10.1039/B310331E  0.428
2003 Wu A, Cremer D, Gauss J. 17O NMR chemical shifts of polyoxides in gas phase and in solution Journal of Physical Chemistry A. 107: 8737-8745. DOI: 10.1021/Jp030697L  0.509
2003 Auer AA, Gauss J, Pecul M. Full configuration-interaction and coupled-cluster calculations of the indirect spin-spin coupling constant of BH Chemical Physics Letters. 368: 172-176. DOI: 10.1016/S0009-2614(02)01825-0  0.475
2003 Siehl H, Müller T, Gauss J. NMR Spectroscopic and quantum chemical characterization of the (E )− and (Z )− isomers of the penta‐1,3‐dienyl‐2‐cation Journal of Physical Organic Chemistry. 16: 577-581. DOI: 10.1002/Poc.695  0.399
2003 Stanton JF, Gauss J. A discussion of some problems associated with the quantum mechanical treatment of open-shell molecules Advances in Chemical Physics. 125: 101-146. DOI: 10.1002/0471428027.Ch2  0.465
2002 Berente I, Szalay PG, Gauss J. Spin-restricted coupled-cluster theory with triple excitations Journal of Chemical Physics. 117: 7872-7881. DOI: 10.1063/1.1506916  0.466
2002 Gauss J. Analytic second derivatives for the full coupled-cluster singles, doubles, and triples model: Nuclear magnetic shielding constants for BH, HF, CO, N2, N2O, and O3 Journal of Chemical Physics. 116: 4773-4776. DOI: 10.1063/1.1462612  0.441
2002 Christiansen O, Gauss J. Radiative singlet-triplet transition properties from coupled cluster response theory: The importance of the S0 → T1 transition for the photodissociation of water at 193 nm Journal of Chemical Physics. 116: 6674-6686. DOI: 10.1063/1.1460867  0.447
2002 Pawowski F, Jørgensen P, Olsen J, Hegelund F, Helgaker T, Gauss J, Bak KL, Stanton JF. Molecular equilibrium structures from experimental rotational constants and calculated vibration-rotation interaction constants Journal of Chemical Physics. 116: 6482-6496. DOI: 10.1063/1.1459782  0.691
2002 Gauss J, Stanton JF. Analytic gradients for the couples-cluster singles, doubles, and triples (CCSDT) model Journal of Chemical Physics. 116: 1773-1782. DOI: 10.1063/1.1429244  0.607
2002 Rizzo A, Gauss J. Shielding polarizabilities calculated at the coupled-cluster singles and doubles level augmented by a perturbative treatment of triple excitations Journal of Chemical Physics. 116: 869-877. DOI: 10.1063/1.1425405  0.47
2002 Wu A, Cremer D, Auer AA, Gauss J. Extension of the Karplus relationship for NMR spin-spin coupling constants to nonplanar ring systems: Pseudorotation of cyclopentane Journal of Physical Chemistry A. 106: 657-667. DOI: 10.1021/Jp013160L  0.59
2002 Gauss J, Stanton JF. Electron-correlated approaches for the calculation of nmr chemical shifts Advances in Chemical Physics. 123: 355-422. DOI: 10.1002/0471231509.Ch6  0.538
2001 Ochsenfeld C, Brown SP, Schnell I, Gauss J, Spiess HW. Structure assignment in the solid state by the coupling of quantum chemical calculations with NMR experiments: a columnar hexabenzocoronene derivative. Journal of the American Chemical Society. 123: 2597-606. PMID 11456929 DOI: 10.1021/Ja0021823  0.396
2001 Auer AA, Gauss J. Triple excitation effects in coupled-cluster calculations of indirect spin-spin coupling constants Journal of Chemical Physics. 115: 1619-1622. DOI: 10.1063/1.1386698  0.471
2001 Stanton JF, Sattelmeyer KW, Gauss J, Allan M, Skalicky T, Bally T. On the photoelectron spectrum of p-benzoquinone Journal of Chemical Physics. 115: 1-4. DOI: 10.1063/1.1381575  0.532
2001 Bak KL, Gauss J, Jørgensen P, Olsen J, Helgaker T, Stanton JF. The accurate determination of molecular equilibrium structures Journal of Chemical Physics. 114: 6548-6556. DOI: 10.1063/1.1357225  0.675
2001 Stanton JF, Gauss J, Christiansen O. Equilibrium geometries of cyclic SiC3 isomers Journal of Chemical Physics. 114: 2993-2995. DOI: 10.1063/1.1327270  0.584
2001 Auer AA, Gauss J. Equilibrium structure and fundamental frequencies of allene Physical Chemistry Chemical Physics. 3: 3001-3005. DOI: 10.1039/B103342P  0.399
2001 Sattelmeyer KW, Stanton JF, Olsen J, Gauss J. A comparison of excited state properties for iterative approximate triples linear response coupled cluster methods Chemical Physics Letters. 347: 499-504. DOI: 10.1016/S0009-2614(01)01013-2  0.569
2001 Larsen H, Olsen J, Jørgensen P, Gauss J. Comparison of full-configuration interaction and coupled-cluster harmonic and fundamental frequencies for BH and HF Chemical Physics Letters. 342: 200-206. DOI: 10.1016/S0009-2614(01)00564-4  0.446
2000 Stanton JF, Gauss J. Analytic second derivatives in high-order many-body perturbation and coupled-cluster theories: Computational considerations and applications International Reviews in Physical Chemistry. 19: 61-95. DOI: 10.1080/014423500229864  0.615
2000 Coriani S, Halkier A, Jørgensen P, Gauss J, Christiansen O, Rizzo A. Coupled cluster investigation of Sternheimer shieldings and electric field gradient polarizabilities Journal of Chemical Physics. 113: 1688-1697. DOI: 10.1063/1.481970  0.388
2000 Szalay PG, Gauss J. Spin-restricted open-shell coupled-cluster theory for excited states Journal of Chemical Physics. 112: 4027-4036. DOI: 10.1063/1.480952  0.451
2000 Gauss J, Werner HJ. NMR chemical shift calculations within local correlation methods: The GIAO-LMP2 approach Physical Chemistry Chemical Physics. 2: 2083-2090. DOI: 10.1039/B000024H  0.443
2000 Gauss J, Stanton JF. Analytic first and second derivatives for the CCSDT-n (n = 1-3) models: A first step towards the efficient calculation of CCSDT properties Physical Chemistry Chemical Physics. 2: 2047-2060. DOI: 10.1039/A909820H  0.553
2000 Christiansen O, Gauss J, Schimmelpfennig B. Spin-orbit coupling constants from coupled-cluster response theory Physical Chemistry Chemical Physics. 2: 965-971. DOI: 10.1039/A908995K  0.454
2000 Gauss J, Stanton JF. The Equilibrium Structure of Benzene Journal of Physical Chemistry A. 104: 2865-2868. DOI: 10.1021/Jp994408Y  0.554
2000 Gauss J, Cremer D, Stanton JF. The re Structure of Cyclopropane Journal of Physical Chemistry A. 104: 1319-1324. DOI: 10.1021/Jp993189D  0.659
2000 Bak KL, Jørgensen P, Olsen J, Helgaker T, Gauss J. Coupled-cluster singles, doubles and triples (CCSDT) calculations of atomization energies Chemical Physics Letters. 317: 116-122. DOI: 10.1016/S0009-2614(99)01315-9  0.6
2000 Coriani S, Jørgensen P, Christiansen O, Gauss J. Triple excitation effects in coupled cluster calculations of Verdet constants Chemical Physics Letters. 330: 463-470. DOI: 10.1016/S0009-2614(00)01104-0  0.41
2000 Bak KL, Gauss J, Helgaker T, Jørgensen P, Olsen J. The accuracy of molecular dipole moments in standard electronic structure calculations Chemical Physics Letters. 319: 563-568. DOI: 10.1016/S0009-2614(00)00198-6  0.59
2000 Gauss J, Stanton JF. Equilibrium structure of LiCCH International Journal of Quantum Chemistry. 77: 305-310. DOI: 10.1002/(Sici)1097-461X(2000)77:1<305::Aid-Qua28>3.0.Co;2-N  0.437
1999 Stanton JF, Gauss J. A simple scheme for the direct calculation of ionization potentials with coupled-cluster theory that exploits established excitation energy methods Journal of Chemical Physics. 111: 8785-8788. DOI: 10.1063/1.479673  0.628
1999 Larsen H, Olsen J, Hättig C, Jo/rgensen P, Christiansen O, Gauss J. Polarizabilities and first hyperpolarizabilities of HF, Ne, and BH from full configuration interaction and coupled cluster calculations The Journal of Chemical Physics. 111: 1917-1925. DOI: 10.1063/1.479460  0.394
1999 Christiansen O, Gauss J, Stanton JF, Jo/rgensen P. The electronic spectrum of pyrrole The Journal of Chemical Physics. 111: 525-537. DOI: 10.1063/1.479332  0.603
1999 Stanton JF, Gauss J. Vibrational structure in the vinylidene anion photoelectron spectrum: Closing the gap between theory and experiment Journal of Chemical Physics. 110: 6079-6080. DOI: 10.1063/1.478511  0.592
1999 Breidung J, Thiel W, Gauss J, Stanton JF. Anharmonic force fields from analytic CCSD(T) second derivatives: HOF and F2O The Journal of Chemical Physics. 110: 3687-3696. DOI: 10.1063/1.478258  0.595
1999 Halkier A, Larsen H, Olsen J, Jo/rgensen P, Gauss J. Full configuration interaction benchmark calculations of first-order one-electron properties of BH and HF The Journal of Chemical Physics. 110: 734-740. DOI: 10.1063/1.478042  0.46
1999 Stanton JF, Gauss J. An estimation of the isomerization energy of acetylene Journal of Chemical Physics. 110: 1831-1832. DOI: 10.1063/1.477890  0.573
1999 Gauss J, Stanton JF. The equilibrium structure of propadienylidene Journal of Molecular Structure. 485: 43-50. DOI: 10.1016/S0022-2860(99)00084-8  0.574
1999 Christiansen O, Gauss J, Stanton JF. Frequency-dependent polarizabilities and first hyperpolarizabilities of CO and H2O from coupled cluster calculations Chemical Physics Letters. 305: 147-155. DOI: 10.1016/S0009-2614(99)00358-9  0.593
1998 Christiansen O, Hättig C, Gauss J. Polarizabilities of CO, N2, HF, Ne, BH, and CH+ from ab initio calculations: Systematic studies of electron correlation, basis set errors, and vibrational contributions The Journal of Chemical Physics. 109: 4745-4757. DOI: 10.1063/1.477086  0.448
1998 Stanton JF, Gauss J. Anharmonicity in the ring stretching modes of diborane Journal of Chemical Physics. 108: 9218-9220. DOI: 10.1063/1.476417  0.558
1998 Kollwitz M, Häser M, Gauss J. Non-Abelian Point Group Symmetry In Direct Second-Order Many-Body Perturbation Theory Calculations Of Nmr Chemical Shifts Journal of Chemical Physics. 108: 8295-8301. DOI: 10.1063/1.476258  0.455
1998 Stanton JF, Lopreore CL, Gauss J. The equilibrium structure and fundamental vibrational frequencies of dioxirane Journal of Chemical Physics. 108: 7190-7196. DOI: 10.1063/1.476136  0.541
1998 Christiansen O, Stanton JF, Gauss J. A coupled cluster study of the 1 1A1g and 1 1B2u states of benzene The Journal of Chemical Physics. 108: 3987-4001. DOI: 10.1063/1.475801  0.58
1998 Gauss J, Christiansen O, Stanton JF. Triple excitation effects in coupled-cluster calculations of frequency-dependent hyperpolarizabilities Chemical Physics Letters. 296: 117-124. DOI: 10.1016/S0009-2614(98)01013-6  0.613
1998 Christiansen O, Gauss J, Stanton JF. The effect of triple excitations in coupled cluster calculations of frequency-dependent polarizabilities Chemical Physics Letters. 292: 437-446. DOI: 10.1016/S0009-2614(98)00701-5  0.588
1998 Szalay PG, Gauss J, Stanton JF. Analytic Uhf-Ccsd(T) Second Derivatives : Implementation And Application To The Calculation Of The Vibration-Rotation Interaction Constants Of Nco And Ncs Theoretical Chemistry Accounts. 100: 5-11. DOI: 10.1007/S002140050360  0.592
1997 Gauss J, Sundholm D. Coupled-cluster calculations of spin-rotation constants Molecular Physics. 91: 449-458. DOI: 10.1080/00268979709482735  0.476
1997 Sundholm D, Gauss J. Isotope and temperature effects on nuclear magnetic shieldings and spin-rotation constants calculated at the coupled-cluster level Molecular Physics. 92: 1007-1014. DOI: 10.1080/00268979709482170  0.454
1997 Szalay PG, Gauss J. Spin-restricted open-shell coupled-cluster theory Journal of Chemical Physics. 107: 9028-9038. DOI: 10.1063/1.475220  0.393
1997 Hampe O, Koretsky GM, Gegenheimer M, Huber C, Kappes MM, Gauss J. On the ground and electronically excited states of Na3O: Theory and experiment Journal of Chemical Physics. 107: 7085-7095. DOI: 10.1063/1.474950  0.406
1997 Helgaker T, Gauss J, Jo/rgensen P, Olsen J. The prediction of molecular equilibrium structures by the standard electronic wave functions The Journal of Chemical Physics. 106: 6430-6440. DOI: 10.1063/1.473634  0.628
1997 Fernández B, Christiansen O, Jo/rgensen P, Byberg J, Gauss J, Ruud K. Hyperfine and nuclear quadrupole coupling in chlorine and fluorine dioxides The Journal of Chemical Physics. 106: 1847-1855. DOI: 10.1063/1.473324  0.483
1997 Seburg RA, McMahon RJ, Stanton JF, Gauss J. Structures and stabilities of C5H2 isomers: Quantum chemical studies Journal of the American Chemical Society. 119: 10838-10845. DOI: 10.1021/Ja971412J  0.534
1997 Stanton JF, Gauss J. Theoretical study of electronically excited cis- and trans-glyoxal Spectrochimica Acta Part a: Molecular and Biomolecular Spectroscopy. 53: 1153-1162. DOI: 10.1016/S1386-1425(96)01866-5  0.587
1997 Gauss J, Stanton JF. Electron correlation effects on the calculated 13C NMR spectra of vinyl cations Journal of Molecular Structure-Theochem. 73-80. DOI: 10.1016/S0166-1280(96)04926-3  0.596
1997 Gauss J, Stanton JF. Analytic CCSD(T) second derivatives Chemical Physics Letters. 276: 70-77. DOI: 10.1016/S0009-2614(97)88036-0  0.569
1997 Halkier A, Jørgensen P, Gauss J, Helgaker T. CCSDT calculations of molecular equilibrium geometries Chemical Physics Letters. 274: 235-241. DOI: 10.1016/S0009-2614(97)00652-0  0.582
1997 Christiansen O, Gauss J, Stanton JF. Nuclear magnetic shielding constants in the CC2 model Chemical Physics Letters. 266: 53-60. DOI: 10.1016/S0009-2614(96)01503-5  0.603
1997 Stanton JF, Gauss J. A simple correction to final state energies of doublet radicals described by equation-of-motion coupled cluster theory in the singles and doubles approximation (Erratum) Theoretical Chemistry Accounts. 95: 97-98. DOI: 10.1007/Bf01127508  0.61
1996 Sundholm D, Gauss J, Schäfer A. Rovibrationally averaged nuclear magnetic shielding tensors calculated at the coupled‐cluster level Journal of Chemical Physics. 105: 11051-11059. DOI: 10.1063/1.472905  0.423
1996 Gauss J, Ruud K, Helgaker T. Perturbation‐dependent atomic orbitals for the calculation of spin‐rotation constants and rotational g tensors The Journal of Chemical Physics. 105: 2804-2812. DOI: 10.1063/1.472143  0.614
1996 Stanton JF, Gauss J. The first excited singlet state of s‐tetrazine: A theoretical analysis of some outstanding questions Journal of Chemical Physics. 104: 9859-9869. DOI: 10.1063/1.471750  0.586
1996 Sherrill CD, Vacek G, Yamaguchi Y, Schaefer HF, Stanton JF, Gauss J. The à 1Au state and the T2 potential surface of acetylene: Implications for triplet perturbations in the fluorescence spectra of the à state Journal of Chemical Physics. 104: 8507-8515. DOI: 10.1063/1.471658  0.584
1996 Gauss J, Stanton JF. Perturbative treatment of triple excitations in coupled‐cluster calculations of nuclear magnetic shielding constants Journal of Chemical Physics. 104: 2574-2583. DOI: 10.1063/1.471005  0.604
1996 Stanton JF, Gauss J, Siehl HU. CCSD(T) calculation of NMR chemical shifts: consistency of calculated and measured 13C chemical shifts in the 1-cyclopropylcyclopropylidenemethyl cation Chemical Physics Letters. 262: 183-186. DOI: 10.1016/0009-2614(96)01077-9  0.568
1996 Kollwitz M, Gauss J. A direct implementation of the GIAO-MBPT(2) method for calculating NMR chemical shifts. Application to the naphthalenium and anthracenium ions Chemical Physics Letters. 260: 639-646. DOI: 10.1016/0009-2614(96)00897-4  0.376
1995 Ochsenfeld C, Gauss J, Ahlrichs R. An ab initio treatment of the electronic absorption spectra of excess-electron alkali halide clusters Nan+1Cln up to Na18Cl17 The Journal of Chemical Physics. 103: 7401-7407. DOI: 10.1063/1.470311  0.394
1995 Gauss J, Stanton JF. Coupled-cluster calculations of nuclear magnetic resonance chemical shifts Journal of Chemical Physics. 103: 3561-3577. DOI: 10.1063/1.470240  0.623
1995 Stanton JF, Gauss J. Many‐body methods for excited state potential energy surfaces. II. Analytic second derivatives for excited state energies in the equation‐of‐motion coupled cluster method Journal of Chemical Physics. 103: 8931-8943. DOI: 10.1063/1.470083  0.605
1995 Stanton JF, Gauss J. Perturbative treatment of the similarity transformed Hamiltonian in equation‐of‐motion coupled‐cluster approximations Journal of Chemical Physics. 103: 1064-1076. DOI: 10.1063/1.469817  0.614
1995 Stanton JF, Gauss J, Ishikawa N, Head‐Gordon M. A comparison of single reference methods for characterizing stationary points of excited state potential energy surfaces The Journal of Chemical Physics. 103: 4160-4174. DOI: 10.1063/1.469601  0.55
1995 Gauss J, Stanton JF. Gauge‐invariant calculation of nuclear magnetic shielding constants at the coupled–cluster singles and doubles level Journal of Chemical Physics. 102: 251-253. DOI: 10.1063/1.469397  0.594
1995 Sundholm D, Gauss J, Ahlrichs R. The electron correlation contribution to the nuclear magnetic shielding tensor of the hydrogen molecule Chemical Physics Letters. 243: 264-268. DOI: 10.1016/0009-2614(95)00869-6  0.414
1995 Bühl M, Gauss J, Stanton JF. Accurate computations of 77Se NMR chemical shifts with the GIAO-CCSD method Chemical Physics Letters. 241: 248-252. DOI: 10.1016/0009-2614(95)00635-H  0.53
1995 Stanton JF, Gauss J. Analytic energy derivatives for the equation-of-motion coupled-cluster method: Algebraic expressions, implementation and application to the Theoretical Chemistry Accounts. 91: 267. DOI: 10.1007/S002140050104  0.529
1995 Stanton JF, Gauss J. Analytic energy derivatives for the equation-of-motion coupled-cluster method: Algebraic expressions, implementation and application to theS1 state of HFCO Theoretical Chemistry Accounts. 91: 267-289. DOI: 10.1007/Bf01133076  0.609
1995 Gauss J, Ruud K. On the convergence ofMBPT andCC nuclear magnetic shielding constants ofBH toward the fullCI limit International Journal of Quantum Chemistry. 56: 437-442. DOI: 10.1002/Qua.560560847  0.498
1994 Stanton JF, Gauss J. Analytic energy derivatives for ionized states described by the equation‐of‐motion coupled cluster method Journal of Chemical Physics. 101: 8938-8944. DOI: 10.1063/1.468022  0.599
1994 Stanton JF, Gauss J. Some predictions relevant to future spectroscopic observation of S1 vinylidene Journal of Chemical Physics. 101: 3001-3005. DOI: 10.1063/1.467613  0.563
1994 Stanton JF, Gauss J. Analytic energy gradients for the equation‐of‐motion coupled‐cluster method: Implementation and application to the HCN/HNC system Journal of Chemical Physics. 100: 4695-4698. DOI: 10.1063/1.466253  0.579
1993 Gauss J. Effects of electron correlation in the calculation of nuclear magnetic resonance chemical shifts Journal of Chemical Physics. 99: 3629-3643. DOI: 10.1063/1.466161  0.454
1993 Watts JD, Gauss J, Bartlett RJ. Coupled‐cluster methods with noniterative triple excitations for restricted open‐shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients The Journal of Chemical Physics. 98: 8718-8733. DOI: 10.1063/1.464480  0.526
1993 Schleyer PvR, Gauss J, Bühl M, Greatrex R, Fox MA. Even more reliable NMR chemical shift computations by the GIAO-MP2 method Journal of the Chemical Society, Chemical Communications. 1766-1768. DOI: 10.1039/C39930001766  0.339
1993 Cremer D, Gauss J, Kraka E, Stanton JF, Bartlett RJ. A CCSD (T) investigation of carbonyl oxide and dioxirane. Equilibrium geometries, dipole moments, infrared spectra, heats of formation and isomerization energies Chemical Physics Letters. 209: 547-556. DOI: 10.1016/0009-2614(93)80131-8  0.682
1993 Schäfer A, Huber C, Gauss J, Ahlrichs R. An ab initio investigation of Cu2Se and Cu4Se2 Theoretica Chimica Acta. 87: 29-40. DOI: 10.1007/Bf01113527  0.395
1993 Sieber S, Schleyer PvR, Otto AH, Gauss J, Reichel F, Cremer D. Structure, stabilization energies and chemical shifts of the cyclobutenyl cation. Does it have ‘aromatic’ homocyclopropenium ion character? An ab initio study Journal of Physical Organic Chemistry. 6: 445-464. DOI: 10.1002/Poc.610060803  0.567
1992 Stanton JF, Gauss J, Bartlett RJ. On the choice of orbitals for symmetry breaking problems with application to NO3 The Journal of Chemical Physics. 97: 5554-5559. DOI: 10.1063/1.463762  0.643
1992 Lauderdale WJ, Stanton JF, Gauss J, Watts JD, Bartlett RJ. Restricted open‐shell Hartree–Fock‐based many‐body perturbation theory: Theory and application of energy and gradient calculations The Journal of Chemical Physics. 97: 6606-6620. DOI: 10.1063/1.463664  0.69
1992 Gauss J, Stanton JF, Bartlett RJ. Analytic ROHF–MBPT(2) second derivatives The Journal of Chemical Physics. 97: 7825-7828. DOI: 10.1063/1.463452  0.678
1992 Watts JD, Gauss J, Stanton JF, Bartlett RJ. Linear and cyclic isomers of C4. A theoretical study with coupled‐cluster methods and large basis sets The Journal of Chemical Physics. 97: 8372-8381. DOI: 10.1063/1.463407  0.649
1992 Stanton JF, Gauss J, Bartlett RJ, Helgaker T, Jo/rgensen P, Jensen HJA, Taylor PR. Interconversion of diborane (4) isomers The Journal of Chemical Physics. 97: 1211-1216. DOI: 10.1063/1.463247  0.729
1992 Gauss J, Cremer D. Analytical Energy Gradients in Møller-Plesset Perturbation and Quadratic Configuration Interaction Methods: Theory and Application Advances in Quantum Chemistry. 23: 205-299. DOI: 10.1016/S0065-3276(08)60031-3  0.597
1992 Watts JD, Gauss J, Bartlett RJ. Open-shell analytical energy gradients for triple excitation many-body, coupled-cluster methods: MBPT(4), CCSD+T(CCSD), CCSD(T),and QCISD(T) Chemical Physics Letters. 200: 1-7. DOI: 10.1016/0009-2614(92)87036-O  0.531
1992 Stanton JF, Gauss J, Bartlett RJ. Analytic evaluation of second derivatives using second-order many-body perturbation theory and unrestricted Hartree—Fock reference functions Chemical Physics Letters. 195: 194-199. DOI: 10.1016/0009-2614(92)86135-5  0.659
1992 Jonas V, Frenking G, Gauss J. The geometry of TiH2−6 and VH−6 Chemical Physics Letters. 194: 109-117. DOI: 10.1016/0009-2614(92)85751-U  0.392
1992 Gauss J. Calculation of NMR chemical shifts at second-order many-body perturbation theory using gauge-including atomic orbitals Chemical Physics Letters. 191: 614-620. DOI: 10.1016/0009-2614(92)85598-5  0.453
1992 Stanton JF, Gauss J, Watts JD, Lauderdale WJ, Bartlett RJ. The ACES II program system International Journal of Quantum Chemistry. 44: 879-894. DOI: 10.1002/Qua.560440876  0.633
1991 Gauss J, Stanton JF, Bartlett RJ. Analytic evaluation of energy gradients at the coupled‐cluster singles and doubles level using quasi‐restricted Hartree–Fock open‐shell reference functions The Journal of Chemical Physics. 95: 2639-2645. DOI: 10.1063/1.460916  0.66
1991 Gauss J, Stanton JF, Bartlett RJ. Coupled‐cluster open‐shell analytic gradients: Implementation of the direct product decomposition approach in energy gradient calculations The Journal of Chemical Physics. 95: 2623-2638. DOI: 10.1063/1.460915  0.651
1991 Stanton JF, Gauss J, Bartlett RJ. Potential nonrigidity of the NO3 radical The Journal of Chemical Physics. 94: 4084-4087. DOI: 10.1063/1.460636  0.673
1991 Stanton JF, Gauss J, Watts JD, Bartlett RJ. A direct product decomposition approach for symmetry exploitation in many‐body methods. I. Energy calculations The Journal of Chemical Physics. 94: 4334-4345. DOI: 10.1063/1.460620  0.637
1991 Watts JD, Stanton JF, Gauss J, Bartlett RJ. A coupled‐cluster study of the ground state of C+3 The Journal of Chemical Physics. 94: 4320-4327. DOI: 10.1063/1.460618  0.654
1991 Kraka E, Gauss J, Cremer D. Determination and use of response densities Journal of Molecular Structure: Theochem. 234: 95-126. DOI: 10.1016/0166-1280(91)89008-O  0.551
1991 Gauss J, Heller EJ. A time-dependent semiclassical wavepacket method using a fast Fourier transform (FFT) algorithm Computer Physics Communications. 63: 375-388. DOI: 10.1016/0010-4655(91)90264-L  0.535
1991 Lauderdale WJ, Stanton JF, Gauss J, Watts JD, Bartlett RJ. Many-body perturbation theory with a restricted open-shell Hartree—Fock reference Chemical Physics Letters. 187: 21-28. DOI: 10.1016/0009-2614(91)90478-R  0.649
1991 Gauss J, Lauderdale WJ, Stanton JF, Watts JD, Bartlett RJ. Analytic energy gradients for open-shell coupled-cluster singles and doubles (CCSD) calculations using restricted open-shell Hartree—Fock (ROHF) reference functions Chemical Physics Letters. 182: 207-215. DOI: 10.1016/0009-2614(91)80203-A  0.692
1990 Patyk A, Sander W, Gauss J, Cremer D. Difluoro- and Dichlorodioxasilirane Chemische Berichte. 123: 89-90. DOI: 10.1002/Cber.19901230119  0.494
1989 Frenking G, Koch W, Cremer D, Gauss J, Liebman JF. Neon and argon bonding in first-row cations NeX+ and ArX+ (X = Li-Ne) The Journal of Physical Chemistry. 93: 3410-3418. DOI: 10.1021/J100346A008  0.446
1989 Frenking G, Koch W, Cremer D, Gauss J, Liebman JF. Helium bonding in singly and doubly charged first-row diatomic cations HeXn+ (X = Li-Ne; n = 1,2) The Journal of Physical Chemistry. 93: 3397-3410. DOI: 10.1021/J100346A007  0.447
1989 Gauss J, Cremer D. Analytical differentiation of the energy contribution due to triple excitations in quadratic configuration interaction theory Chemical Physics Letters. 163: 549-554. DOI: 10.1016/0009-2614(89)85185-1  0.568
1989 FRENKING G, KOCH W, CREMER D, GAUSS J, LIEBMAN JF. ChemInform Abstract: Neon and Argon Bonding in First-Row Cations NeX+ and ArX+ (X: Li-Ne). Cheminform. 20. DOI: 10.1002/chin.198931002  0.379
1989 FRENKING G, KOCH W, CREMER D, GAUSS J, LIEBMAN JF. ChemInform Abstract: Helium Bonding in Singly and Doubly Charged First-Row Diatomic Cations HeXn+ (X: Li-Ne; n = 1, 2). Cheminform. 20. DOI: 10.1002/chin.198931001  0.378
1988 Frenking G, Koch W, Gauss J, Cremer D. Stabilities and nature of the attractive interactions in HeBeO, NeBeO, and ArBeO and a comparison with analogs NGLiF, NGBN, and NGLiH (NG = He, Ar). A theoretical investigation Journal of the American Chemical Society. 110: 8007-8016. DOI: 10.1021/Ja00232A009  0.393
1988 Cremer D, Gauss J, Cremer E. Strain in three-membered rings containing silicon: The inability of silicon to form flexible hybrid orbitals Journal of Molecular Structure: Theochem. 169: 531-561. DOI: 10.1016/0166-1280(88)80281-1  0.518
1988 Gauss J, Cremer D. Analytical differentiation of the energy contribution due to triple excitations in fourth-order Møller-Plesset perturbation theory Chemical Physics Letters. 153: 303-308. DOI: 10.1016/0009-2614(88)80145-3  0.591
1988 CREMER D, SCHMIDT T, GAUSS J, RADHAKRISHNAN TP. ChemInform Abstract: Formation of Dioxirane from Carbonyl Oxide Cheminform. 19. DOI: 10.1002/chin.198822173  0.336
1988 Cremer D, Schmidt T, Gauss J, Radhakrishnan TP. Formation of Dioxirane from Carbonyl Oxide Angewandte Chemie International Edition in English. 27: 427-428. DOI: 10.1002/Anie.198804271  0.483
1988 Cremer D, Schmidt T, Gauss J, Radhakrishnan TP. Zur Bildung von Dioxiran aus Carbonyloxid Angewandte Chemie. 100: 431-432. DOI: 10.1002/Ange.19881000330  0.425
1987 Adam W, Chan YY, Cremer D, Gauss J, Scheutzow D, Schindler M. Spectral and chemical properties of dimethyldioxirane as determined by experiment and ab initio calculations Journal of Organic Chemistry. 52: 2800-2803. DOI: 10.1021/Jo00389A029  0.509
1987 Koch W, Frenking G, Gauss J, Cremer D, Collins JR. Helium chemistry: theoretical predictions and experimental challenge Journal of the American Chemical Society. 109: 5917-5934. DOI: 10.1021/Ja00254A005  0.374
1987 Curtiss LA, Kraka E, Gauss J, Cremer D. Theoretical investigation of sodium and magnesium atom complexes with water The Journal of Physical Chemistry. 91: 1080-1084. DOI: 10.1021/J100289A015  0.455
1987 Gauss J, Cremer D. The IR spectra of carbonyl oxide and dioxirane: a theoretical investigation at a correlated level Chemical Physics Letters. 133: 420-424. DOI: 10.1016/0009-2614(87)87094-X  0.527
1987 Gauss J, Cremer D. Implementation of analytical energy gradients at third- and fourth-order Møller-Plesset perturbation theory Chemical Physics Letters. 138: 131-140. DOI: 10.1016/0009-2614(87)80355-X  0.546
1986 Cremer D, Gauss J. Theoretical determination of molecular structure and conformation. 20. Reevaluation of the strain energies of cyclopropane and cyclobutane carbon-carbon and carbon-hydrogen bond energies, 1,3 interactions, and .sigma.-aromaticity. Journal of the American Chemical Society. 108: 7467-77. PMID 22283242 DOI: 10.1021/Ja00284A004  0.451
1986 Koch W, Frenking G, Gauss J, Cremer D. Donor-acceptor interaction and the peculiar structures of dications. Journal of the American Chemical Society. 108: 5808-17. PMID 22175332 DOI: 10.1021/Ja00279A024  0.454
1986 Koch W, Frenking G, Gauss J, Cremer D, Sawaryn A, Schleyer PV. Structures, stabilities, and bonding in CBe2, C2Be, and C2Be2. Journal of the American Chemical Society. 108: 5732-7. PMID 22175320 DOI: 10.1021/Ja00279A012  0.532
1986 Koch W, Frenking G, Gauss J, Cremer D. Correction. Donor-Acceptor Interaction and the Peculiar Structures of Dications Journal of the American Chemical Society. 108: 8119-8119. DOI: 10.1021/Ja00285A604  0.45
1986 Cremer D, Gauss J. An unconventional scf method for calculations on large molecules Journal of Computational Chemistry. 7: 274-282. DOI: 10.1002/Jcc.540070305  0.576
1985 BLACKBURN C, CHILDS RF, CREMER D, GAUSS J. ChemInform Abstract: STEREOMUTATION OF METHOXYCARBENIUM IONS. 2. EXPERIMENTAL EVIDENCE FOR AN INVERSION PROCESS Chemischer Informationsdienst. 16. DOI: 10.1002/chin.198534073  0.357
1985 Blackburn C, Childs RF, Cremer D, Gauss J. Stereomutation of methoxycarbenium ions. 2. Experimental evidence for an inversion process Journal of the American Chemical Society. 107: 2442-2448. DOI: 10.1002/Chin.198534073  0.426
1985 Cremer D, Gauss J, Childs RF, Blackburn C. Stereomutation of methoxycarbenium ions. 1. An investigation of the mechanism in gaseous and solution phases Journal of the American Chemical Society. 107: 2435-2441. DOI: 10.1002/Chin.198534072  0.333
1985 CREMER D, GAUSS J, CHILDS RF, BLACKBURN C. ChemInform Abstract: STEREOMUTATION OF METHOXYCARBENIUM IONS. 1. AN INVESTIGATION OF THE MECHANISM M IN GASEOUS AND SOLUTION PHASES Chemischer Informationsdienst. 16. DOI: 10.1002/chin.198534072  0.339
1984 Cremer D, Gauss J, von Ragué Schleyer P, Budzelaar PHM. 1,2-Dihydroborete: Structure of a Potential Homoaromatic System Angewandte Chemie International Edition in English. 23: 370-371. DOI: 10.1002/Anie.198403701  0.437
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