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Poul Jørgensen - Publications

Affiliations: 
Department of chemistry Aarhus University, Aarhus, Denmark 
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213 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
2023 Corzo HH, Hillers-Bendtsen AE, Barnes A, Zamani AY, Pawłowski F, Olsen J, Jørgensen P, Mikkelsen KV, Bykov D. Corrigendum: Coupled cluster theory on modern heterogeneous supercomputers. Frontiers in Chemistry. 11: 1256510. PMID 37654900 DOI: 10.3389/fchem.2023.1256510  0.562
2023 Corzo HH, Hillers-Bendtsen AE, Barnes A, Zamani AY, Pawłowski F, Olsen J, Jørgensen P, Mikkelsen KV, Bykov D. Coupled cluster theory on modern heterogeneous supercomputers. Frontiers in Chemistry. 11: 1154526. PMID 37388945 DOI: 10.3389/fchem.2023.1154526  0.579
2023 Hillers-Bendtsen AE, Bykov D, Barnes A, Liakh D, Corzo HH, Olsen J, Jørgensen P, Mikkelsen KV. Massively parallel GPU enabled third-order cluster perturbation excitation energies for cost-effective large scale excitation energy calculations. The Journal of Chemical Physics. 158: 144111. PMID 37061462 DOI: 10.1063/5.0142780  0.611
2022 Høyer NM, Kjeldal FØ, Hillers-Bendtsen AE, Mikkelsen KV, Olsen J, Jørgensen P. Cluster perturbation theory. VI. Ground-state energy series using the Lagrangian. The Journal of Chemical Physics. 157: 024106. PMID 35840396 DOI: 10.1063/5.0082583  0.582
2022 Olsen J, Hillers-Bendtsen AE, Kjeldal FØ, Høyer NM, Mikkelsen KV, Jørgensen P. Cluster perturbation theory. VII. The convergence of cluster perturbation expansions. The Journal of Chemical Physics. 157: 024107. PMID 35840381 DOI: 10.1063/5.0082584  0.596
2022 Hillers-Bendtsen AE, Høyer NM, Kjeldal FØ, Mikkelsen KV, Olsen J, Jørgensen P. Cluster perturbation theory. VIII. First order properties for a coupled cluster state. The Journal of Chemical Physics. 157: 024108. PMID 35840374 DOI: 10.1063/5.0082585  0.628
2019 Olsen J, Jørgensen P. Convergence patterns and rates in two-state perturbation expansions. The Journal of Chemical Physics. 151: 084108. PMID 31470707 DOI: 10.1063/1.5110554  0.621
2019 Pawłowski F, Olsen J, Jørgensen P. Cluster perturbation theory. V. Theoretical foundation for cluster linear target states. The Journal of Chemical Physics. 150: 134112. PMID 30954052 DOI: 10.1063/1.5053627  0.593
2019 Baudin P, Pawłowski F, Bykov D, Liakh D, Kristensen K, Olsen J, Jørgensen P. Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies. The Journal of Chemical Physics. 150: 134110. PMID 30954051 DOI: 10.1063/1.5046935  0.603
2019 Pawłowski F, Olsen J, Jørgensen P. Cluster perturbation theory. IV. Convergence of cluster perturbation series for energies and molecular properties. The Journal of Chemical Physics. 150: 134111. PMID 30954043 DOI: 10.1063/1.5053622  0.611
2019 Pawłowski F, Olsen J, Jørgensen P. Cluster perturbation theory. I. Theoretical foundation for a coupled cluster target state and ground-state energies. The Journal of Chemical Physics. 150: 134108. PMID 30954041 DOI: 10.1063/1.5004037  0.608
2019 Pawłowski F, Olsen J, Jørgensen P. Cluster perturbation theory. II. Excitation energies for a coupled cluster target state. The Journal of Chemical Physics. 150: 134109. PMID 30954037 DOI: 10.1063/1.5053167  0.584
2017 Kjærgaard T, Baudin P, Bykov D, Eriksen JJ, Ettenhuber P, Kristensen K, Larkin J, Liakh D, Pawlowski F, Vose A, Wang YM, Jørgensen P. Massively parallel and linear-scaling algorithm for second-order Møller–Plesset perturbation theory applied to the study of supramolecular wires Computer Physics Communications. 212: 152-160. DOI: 10.1016/J.Cpc.2016.11.002  0.379
2017 Kjærgaard T, Baudin P, Bykov D, Kristensen K, Jørgensen P. The divide–expand–consolidate coupled cluster scheme Wiley Interdisciplinary Reviews: Computational Molecular Science. 7. DOI: 10.1002/Wcms.1319  0.411
2016 Eriksen JJ, Kristensen K, Matthews DA, Jørgensen P, Olsen J. Convergence of coupled cluster perturbation theory. The Journal of Chemical Physics. 145: 224104. PMID 27984892 DOI: 10.1063/1.4971294  0.651
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  0.346
2016 Ettenhuber P, Baudin P, Kjærgaard T, Jørgensen P, Kristensen K. Orbital spaces in the divide-expand-consolidate coupled cluster method. The Journal of Chemical Physics. 144: 164116. PMID 27131540 DOI: 10.1063/1.4947019  0.452
2016 Kristensen K, Eriksen JJ, Matthews DA, Olsen J, Jørgensen P. A view on coupled cluster perturbation theory using a bivariational Lagrangian formulation. The Journal of Chemical Physics. 144: 064103. PMID 26874478 DOI: 10.1063/1.4941605  0.619
2016 Høyvik IM, Jørgensen P. Characterization and Generation of Local Occupied and Virtual Hartree-Fock Orbitals. Chemical Reviews. 116: 3306-27. PMID 26855066 DOI: 10.1021/Acs.Chemrev.5B00492  0.319
2016 Coriani S, Pawłowski F, Olsen J, Jørgensen P. Molecular response properties in equation of motion coupled cluster theory: A time-dependent perspective. The Journal of Chemical Physics. 144: 024102. PMID 26772549 DOI: 10.1063/1.4939183  0.725
2016 Høyvik I, Olsen J, Jørgensen P. Generalising localisation schemes of orthogonal orbitals to the localisation of non-orthogonal orbitals Molecular Physics. 115: 16-25. DOI: 10.1080/00268976.2016.1173733  0.573
2015 Eriksen JJ, Baudin P, Ettenhuber P, Kristensen K, Kjærgaard T, Jørgensen P. Linear-Scaling Coupled Cluster with Perturbative Triple Excitations: The Divide-Expand-Consolidate CCSD(T) Model. Journal of Chemical Theory and Computation. 11: 2984-93. PMID 26575735 DOI: 10.1021/Acs.Jctc.5B00086  0.47
2015 Ettenhuber P, Jørgensen P. Discarding Information from Previous Iterations in an Optimal Way To Solve the Coupled Cluster Amplitude Equations. Journal of Chemical Theory and Computation. 11: 1518-24. PMID 26574363 DOI: 10.1021/Ct501114Q  0.328
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  0.389
2015 Kristensen K, Ettenhuber P, Eriksen JJ, Jensen F, Jørgensen P. The same number of optimized parameters scheme for determining intermolecular interaction energies. The Journal of Chemical Physics. 142: 114116. PMID 25796240 DOI: 10.1063/1.4915141  0.395
2015 Pawłowski F, Olsen J, Jørgensen P. Molecular response properties from a Hermitian eigenvalue equation for a time-periodic Hamiltonian. The Journal of Chemical Physics. 142: 114109. PMID 25796233 DOI: 10.1063/1.4913364  0.643
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
2014 Aidas K, Angeli C, Bak KL, Bakken V, Bast R, Boman L, Christiansen O, Cimiraglia R, Coriani S, Dahle P, Dalskov EK, Ekström U, Enevoldsen T, Eriksen JJ, Ettenhuber P, et al. The Dalton quantum chemistry program system. Wiley Interdisciplinary Reviews. Computational Molecular Science. 4: 269-284. PMID 25309629 DOI: 10.1002/Wcms.1172  0.805
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  0.636
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  0.439
2014 Høyvik I, Kristensen K, Kjærgaard T, Jørgensen P. A perspective on the localizability of Hartree–Fock orbitals Theoretical Chemistry Accounts. 133: 1417. DOI: 10.1007/S00214-013-1417-X  0.359
2013 Høyvik IM, Jørgensen P. Localized orbitals from basis sets augmented with diffuse functions. The Journal of Chemical Physics. 138: 204104. PMID 23742451 DOI: 10.1063/1.4803456  0.3
2013 Høyvik IM, Jansik B, Kristensen K, Jørgensen P. Local Hartree-Fock orbitals using a three-level optimization strategy for the energy. Journal of Computational Chemistry. 34: 1311-20. PMID 23456899 DOI: 10.1002/Jcc.23256  0.36
2013 Kristensen K, Kjærgaard T, Høyvik I, Ettenhuber P, Jørgensen P, Jansik B, Reine S, Jakowski J. The divide–expand–consolidate MP2 scheme goes massively parallel Molecular Physics. 111: 1196-1210. DOI: 10.1080/00268976.2013.783941  0.349
2012 Høyvik IM, Jansik B, Jørgensen P. Orbital localization using fourth central moment minimization. The Journal of Chemical Physics. 137: 224114. PMID 23248994 DOI: 10.1063/1.4769866  0.307
2012 Kristensen K, Høyvik IM, Jansik B, Jørgensen P, Kjærgaard T, Reine S, Jakowski J. MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme. Physical Chemistry Chemical Physics : Pccp. 14: 15706-14. PMID 23090588 DOI: 10.1039/C2Cp41958K  0.422
2012 Kristensen K, Jørgensen P, Jansík B, Kjærgaard T, Reine S. Molecular gradient for second-order Møller-Plesset perturbation theory using the divide-expand-consolidate (DEC) scheme. The Journal of Chemical Physics. 137: 114102. PMID 22998244 DOI: 10.1063/1.4752432  0.477
2012 Høyvik IM, Kristensen K, Jansik B, Jørgensen P. The divide-expand-consolidate family of coupled cluster methods: numerical illustrations using second order Møller-Plesset perturbation theory. The Journal of Chemical Physics. 136: 014105. PMID 22239767 DOI: 10.1063/1.3667266  0.416
2012 Helgaker T, Coriani S, Jørgensen P, Kristensen K, Olsen J, Ruud K. Recent advances in wave function-based methods of molecular-property calculations. Chemical Reviews. 112: 543-631. PMID 22236047 DOI: 10.1021/Cr2002239  0.676
2011 Kristensen K, Ziółkowski M, Jansík B, Kjærgaard T, Jørgensen P. A Locality Analysis of the Divide-Expand-Consolidate Coupled Cluster Amplitude Equations. Journal of Chemical Theory and Computation. 7: 1677-94. PMID 26596432 DOI: 10.1021/Ct200114K  0.463
2011 Kauczor J, Jørgensen P, Norman P. On the Efficiency of Algorithms for Solving Hartree-Fock and Kohn-Sham Response Equations. Journal of Chemical Theory and Computation. 7: 1610-30. PMID 26596429 DOI: 10.1021/Ct100729T  0.319
2011 Kjærgaard T, Kristensen K, Kauczor J, Jørgensen P, Coriani S, Thorvaldsen AJ. Comparison of standard and damped response formulations of magnetic circular dichroism. The Journal of Chemical Physics. 135: 024112. PMID 21766930 DOI: 10.1063/1.3607991  0.604
2011 Kristensen K, Kauczor J, Thorvaldsen AJ, Jørgensen P, Kjærgaard T, Rizzo A. Damped response theory description of two-photon absorption. The Journal of Chemical Physics. 134: 214104. PMID 21663341 DOI: 10.1063/1.3595280  0.42
2011 Jansík B, Høst S, Kristensen K, Jørgensen P. Local orbitals by minimizing powers of the orbital variance. The Journal of Chemical Physics. 134: 194104. PMID 21599041 DOI: 10.1063/1.3590361  0.339
2011 Coriani S, Thorvaldsen AJ, Kristensen K, Jørgensen P. Variational response-function formulation of vibrational circular dichroism. Physical Chemistry Chemical Physics : Pccp. 13: 4224-9. PMID 21283895 DOI: 10.1039/C0Cp02230F  0.615
2010 Ziółkowski M, Jansík B, Kjaergaard T, Jørgensen P. Linear scaling coupled cluster method with correlation energy based error control. The Journal of Chemical Physics. 133: 014107. PMID 20614959 DOI: 10.1063/1.3456535  0.339
2010 Coriani S, Kjærgaard T, Jørgensen P, Ruud K, Huh J, Berger R. An atomic-orbital-based lagrangian approach for calculating geometric gradients of linear response properties Journal of Chemical Theory and Computation. 6: 1028-1047. DOI: 10.1021/Ct900506C  0.65
2009 Kjærgaard T, Jørgensen P, Thorvaldsen AJ, Sałek P, Coriani S. Gauge-Origin Independent Formulation and Implementation of Magneto-Optical Activity within Atomic-Orbital-Density Based Hartree-Fock and Kohn-Sham Response Theories. Journal of Chemical Theory and Computation. 5: 1997-2020. PMID 26613143 DOI: 10.1021/Ct9001625  0.585
2009 Jansík B, Høst S, Johansson MP, Olsen J, Jørgensen P, Helgaker T. Robust and Reliable Multilevel Minimization of the Kohn-Sham Energy. Journal of Chemical Theory and Computation. 5: 1027-32. PMID 26609611 DOI: 10.1021/Ct800562H  0.591
2009 Jansík B, Høst S, Johansson MP, Olsen J, Jørgensen P, Helgaker T. A stepwise atomic, valence-molecular, and full-molecular optimisation of the Hartree-Fock/Kohn-Sham energy. Physical Chemistry Chemical Physics : Pccp. 11: 5805-13. PMID 19842498 DOI: 10.1039/B901987A  0.58
2009 Ziółkowski M, Jansík B, Jørgensen P, Olsen J. Maximum locality in occupied and virtual orbital spaces using a least-change strategy. The Journal of Chemical Physics. 131: 124112. PMID 19791857 DOI: 10.1063/1.3230604  0.558
2009 Kristensen K, Kauczor J, Kjaergaard T, Jørgensen P. Quasienergy formulation of damped response theory. The Journal of Chemical Physics. 131: 044112. PMID 19655842 DOI: 10.1063/1.3173828  0.395
2009 Thorvaldsen AJ, Ferrighi L, Ruud K, Agren H, Coriani S, Jørgensen P. Analytic ab initio calculations of coherent anti-Stokes Raman scattering (CARS). Physical Chemistry Chemical Physics : Pccp. 11: 2293-304. PMID 19305904 DOI: 10.1039/B812045E  0.656
2009 Yeager DL, Olsen J, Jørgensen P. The evaluation of MCRPA (MCTDHF) electronic excitation energies, oscillator strengths, and polarizabilities: Application to O2 International Journal of Quantum Chemistry. 20: 151-162. DOI: 10.1002/Qua.560200816  0.602
2009 Albertsen P, Jørgensen P, Yeager DL. Multiconfigurational time-dependent Hartree-Fock calculation of vertical excitation energies and transition moments of O2 International Journal of Quantum Chemistry. 18: 249-260. DOI: 10.1002/Qua.560180827  0.416
2008 Thorvaldsen AJ, Ruud K, Kristensen K, Jørgensen P, Coriani S. A density matrix-based quasienergy formulation of the Kohn-Sham density functional response theory using perturbation- and time-dependent basis sets. The Journal of Chemical Physics. 129: 214108. PMID 19063545 DOI: 10.1063/1.2996351  0.645
2008 Kristensen K, Jørgensen P, Thorvaldsen AJ, Helgaker T. Efficient elimination of response parameters in molecular property calculations for variational and nonvariational energies. The Journal of Chemical Physics. 129: 214103. PMID 19063540 DOI: 10.1063/1.3023123  0.303
2008 Høst S, Olsen J, Jansík B, Thøgersen L, Jørgensen P, Helgaker T. The augmented Roothaan-Hall method for optimizing Hartree-Fock and Kohn-Sham density matrices. The Journal of Chemical Physics. 129: 124106. PMID 19045005 DOI: 10.1063/1.2974099  0.504
2008 Høst S, Jansík B, Olsen J, Jørgensen P, Reine S, Helgaker T. A ground-state-directed optimization scheme for the Kohn-Sham energy. Physical Chemistry Chemical Physics : Pccp. 10: 5344-8. PMID 18766229 DOI: 10.1039/B807639A  0.604
2008 Kjaergaard T, Jørgensen P, Olsen J, Coriani S, Helgaker T. Hartree-Fock and Kohn-Sham time-dependent response theory in a second-quantization atomic-orbital formalism suitable for linear scaling. The Journal of Chemical Physics. 129: 054106. PMID 18698887 DOI: 10.1063/1.2961039  0.727
2008 Ziółkowski M, Weijo V, Jorgensen P, Olsen J. An efficient algorithm for solving nonlinear equations with a minimal number of trial vectors: applications to atomic-orbital based coupled-cluster theory. The Journal of Chemical Physics. 128: 204105. PMID 18513008 DOI: 10.1063/1.2928803  0.586
2007 Weijo V, Manninen P, Jørgensen P, Christiansen O, Olsen J. General biorthogonal projected bases as applied to second-order Møller-Plesset perturbation theory. The Journal of Chemical Physics. 127: 074106. PMID 17718605 DOI: 10.1063/1.2752813  0.708
2007 Kjaergaard T, Jansík B, Jørgensen P, Coriani S, Michl J. Gauge-origin-independent coupled cluster singles and doubles calculation of magnetic circular dichroism of azabenzenes and phosphabenzene using London orbitals. The Journal of Physical Chemistry. A. 111: 11278-86. PMID 17518457 DOI: 10.1021/Jp071726L  0.702
2007 Coriani S, Høst S, Jansík B, Thøgersen L, Olsen J, Jørgensen P, Reine S, Pawłowski F, Helgaker T, Sałek P. Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory. The Journal of Chemical Physics. 126: 154108. PMID 17461615 DOI: 10.1063/1.2715568  0.744
2007 Jansík B, Host S, Jorgensen P, Olsen J, Helgaker T. Linear-scaling symmetric square-root decomposition of the overlap matrix. The Journal of Chemical Physics. 126: 124104. PMID 17411105 DOI: 10.1063/1.2709881  0.581
2007 Sałek P, Høst S, Thøgersen L, Jørgensen P, Manninen P, Olsen J, Jansík B, Reine S, Pawłowski F, Tellgren E, Helgaker T, Coriani S. Linear-scaling implementation of molecular electronic self-consistent field theory. The Journal of Chemical Physics. 126: 114110. PMID 17381199 DOI: 10.1063/1.2464111  0.707
2006 Pecul M, Paw?owski F, Jorgensen P, Köhn A, Hättig C. High-order correlation effects on dynamic hyperpolarizabilities and their geometric derivatives: a comparison with density functional results. The Journal of Chemical Physics. 124: 114101. PMID 16555868 DOI: 10.1063/1.2173253  0.67
2006 Christiansen O, Manninen P, Jorgensen P, Olsen J. Coupled-cluster theory in a projected atomic orbital basis. The Journal of Chemical Physics. 124: 084103. PMID 16512704 DOI: 10.1063/1.2173249  0.726
2006 Paterson MJ, Christiansen O, Pawłowski F, Jorgensen P, Hättig C, Helgaker T, Sałek P. Benchmarking two-photon absorption with CC3 quadratic response theory, and comparison with density-functional response theory. The Journal of Chemical Physics. 124: 054322. PMID 16468884 DOI: 10.1063/1.2163874  0.744
2006 Coriani S, Haaland A, Helgaker T, Jørgensen P. The equilibrium structure of ferrocene. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 7: 245-9. PMID 16404766 DOI: 10.1002/Cphc.200500339  0.641
2005 Olsen J, Jørgensen P, Helgaker T, Oddershede J. Quadratic response functions in a second-order polarization propagator framework. The Journal of Physical Chemistry. A. 109: 11618-28. PMID 16354055 DOI: 10.1021/Jp054207W  0.794
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  0.738
2005 Thøgersen L, Olsen J, Köhn A, Jørgensen P, Sa?ek P, Helgaker T. The trust-region self-consistent field method in Kohn-Sham density-functional theory. The Journal of Chemical Physics. 123: 074103. PMID 16229555 DOI: 10.1063/1.1989311  0.585
2005 Høst S, Jorgensen P, Köhn A, Paw?owski F, Klopper W, Hättig C. Frequency-dependent hyperpolarizabilities of the Ne, Ar, and Kr atoms using the approximate coupled cluster triples model CC3. The Journal of Chemical Physics. 123: 94303. PMID 16164341 DOI: 10.1063/1.2008211  0.662
2005 Pawłowski F, Jørgensen P, Hättig C. Cauchy moments of Ne, Ar, and Kr atoms calculated using the approximate coupled cluster triples model CC3 Advances in Quantum Chemistry. 48: 9-21. DOI: 10.1016/S0065-3276(05)48002-8  0.668
2005 Pawłowski F, Jørgensen P, Hättig C. The second hyperpolarizability of the N2 molecule calculated using the approximate coupled cluster triples model CC3 Chemical Physics Letters. 413: 272-279. DOI: 10.1016/J.Cplett.2005.06.130  0.672
2005 Kongsted J, Pedersen TB, Strange M, Osted A, Hansen AE, Mikkelsen KV, Pawlowski F, Jørgensen P, Hättig C. Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution Chemical Physics Letters. 401: 385-392. DOI: 10.1016/J.Cplett.2004.11.082  0.59
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  0.664
2004 Coriani S, Helgaker T, Jørgensen P, Klopper W. A closed-shell coupled-cluster treatment of the Breit-Pauli first-order relativistic energy correction. The Journal of Chemical Physics. 121: 6591-8. PMID 15473713 DOI: 10.1063/1.1788634  0.664
2004 Ruden TA, Helgaker T, Jørgensen P, Olsen J. Coupled-cluster connected quadruples and quintuples corrections to the harmonic vibrational frequencies and equilibrium bond distances of HF, N(2), F(2), and CO. The Journal of Chemical Physics. 121: 5874-84. PMID 15367015 DOI: 10.1063/1.1780155  0.604
2004 Thøgersen L, Olsen J, Yeager D, Jørgensen P, Sałek P, Helgaker T. The trust-region self-consistent field method: towards a black-box optimization in Hartree-Fock and Kohn-Sham theories. The Journal of Chemical Physics. 121: 16-27. PMID 15260518 DOI: 10.1063/1.1755673  0.583
2004 Klopper W, Coriani S, Helgaker T, Jørgensen P. First-order relativistic corrections to response properties: the hyperpolarizability of the Ne atom Journal of Physics B: Atomic, Molecular and Optical Physics. 37: 3753-3763. DOI: 10.1088/0953-4075/37/18/015  0.657
2004 Pawłowski F, Jørgensen P, Hättig C. The hyperpolarizability of the Ne atom in the approximate coupled cluster triples model CC3 Chemical Physics Letters. 391: 27-32. DOI: 10.1016/J.Cplett.2004.04.055  0.688
2004 Pawłowski F, Jørgensen P, Hättig C. Gauge invariance of oscillator strengths in the approximate coupled cluster triples model CC3 Chemical Physics Letters. 389: 413-420. DOI: 10.1016/J.Cplett.2004.03.126  0.626
2003 López Cacheiro J, Fernández B, Koch H, Makarewicz J, Hald K, Jørgensen P. Benzene–argon triplet intermolecular potential energy surface The Journal of Chemical Physics. 119: 4762-4767. DOI: 10.1063/1.1594714  0.639
2003 Hald K, Halkier A, Jørgensen P, Coriani S, Hättig C, Helgaker T. Publisher’s Note: “A Lagrangian, integral-density direct formulation and implementation of the analytic CCSD and CCSD(T) gradients” [J. Chem. Phys. 118, 2985 (2003)] The Journal of Chemical Physics. 118: 11335-11335. DOI: 10.1063/1.1580103  0.667
2003 Pawłowski F, Halkier A, Jørgensen P, Bak KL, Helgaker T, Klopper W. Accuracy of spectroscopic constants of diatomic molecules from ab initio calculations The Journal of Chemical Physics. 118: 2539. DOI: 10.1063/1.1533032  0.418
2003 Hald K, Halkier A, Jørgensen P, Coriani S, Hättig C, Helgaker T. A Lagrangian, integral-density direct formulation and implementation of the analytic CCSD and CCSD(T) gradients The Journal of Chemical Physics. 118: 2985-2998. DOI: 10.1063/1.1531106  0.692
2003 Hald K, Pawłowski F, Jørgensen P, Hättig C. Calculation of frequency-dependent polarizabilities using the approximate coupled-cluster triples model CC3 Journal of Chemical Physics. 118: 1292-1300. DOI: 10.1063/1.1523905  0.675
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  0.383
2003 Ruden TA, Helgaker T, Jørgensen P, Olsen J. Coupled-cluster connected-quadruples corrections to atomization energies Chemical Physics Letters. 371: 62-67. DOI: 10.1016/S0009-2614(03)00225-2  0.606
2002 Hald K, Halkier A, Jørgensen P, Coriani S. Orbital nonrelaxed coupled cluster singles and doubles with perturbative triples corrections calculations of first-order one-electron properties The Journal of Chemical Physics. 117: 9983-9990. DOI: 10.1063/1.1517991  0.681
2002 Coriani S, Pecul M, Rizzo A, Jørgensen P, Jaszuński M. Ab initiostudy of magnetochiral birefringence The Journal of Chemical Physics. 117: 6417-6428. DOI: 10.1063/1.1504706  0.61
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  0.617
2002 Hald K, Jørgensen P, Christiansen O, Koch H. Implementation of electronic ground states and singlet and triplet excitation energies in coupled cluster theory with approximate triples corrections The Journal of Chemical Physics. 116: 5963-5970. DOI: 10.1063/1.1457431  0.756
2002 Hald K, Jørgensen P. Calculation of first-order one-electron properties using the coupled-cluster approximate triples model CC3 Physical Chemistry Chemical Physics. 4: 5221-5226. DOI: 10.1039/B206207K  0.497
2002 Hald K, Jørgensen P, Breckenridge WH, Jaszuński M. Calculation of ground and excited state potential energy curves of the MgAr complex using the coupled cluster approximate triples model CC3 Chemical Physics Letters. 364: 402-408. DOI: 10.1016/S0009-2614(02)01339-8  0.474
2001 Larsen H, Olsen J, Jørgensen P, Helgaker T. Direct optimization of the atomic-orbital density matrix using the conjugate-gradient method with a multilevel preconditioner The Journal of Chemical Physics. 115: 9685-9697. DOI: 10.1063/1.1415083  0.589
2001 Larsen H, Helgaker T, Olsen J, Jørgensen P. Geometrical derivatives and magnetic properties in atomic-orbital density-based Hartree–Fock theory The Journal of Chemical Physics. 115: 10344. DOI: 10.1063/1.1415082  0.623
2001 Hald K, Hättig C, Olsen J, Jørgensen P. CC3 triplet excitation energies using an explicit spin coupled excitation space The Journal of Chemical Physics. 115: 3545-3552. DOI: 10.1063/1.1388042  0.707
2001 Larsen H, Hald K, Olsen J, Jørgensen P. Triplet excitation energies in full configuration interaction and coupled-cluster theory The Journal of Chemical Physics. 115: 3015-3020. DOI: 10.1063/1.1386415  0.656
2001 Hald K, Jørgensen P, Olsen J, Jaszuński M. An analysis and implementation of a general coupled cluster approach to excitation energies with application to the B2 molecule Journal of Chemical Physics. 115: 671-679. DOI: 10.1063/1.1379332  0.671
2001 Larsen H, Olsen J, Jørgensen P, Christiansen O. Erratum: “A full configuration interaction and coupled-cluster study of the potential-energy surfaces for the lowest singlet excited state of N2” [J. Chem. Phys. 113, 6677 (2000)] The Journal of Chemical Physics. 114: 10985-10985. DOI: 10.1063/1.1373429  0.726
2001 Bak KL, Halkier A, Jørgensen P, Olsen J, Helgaker T, Klopper W. Chemical accuracy from ‘Coulomb hole’ extrapolated molecular quantum-mechanical calculations Journal of Molecular Structure. 567: 375-384. DOI: 10.1016/S0022-2860(01)00566-X  0.601
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  0.657
2001 Jaszuński M, Rizzo A, Jørgensen P. Coupled-cluster calculation of dispersion contributions to interaction energies and polarizabilities Theoretical Chemistry Accounts. 106: 251-258. DOI: 10.1007/S002140100273  0.48
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  0.715
2000 Olsen J, Jørgensen P, Helgaker T, Christiansen O. Divergence in Møller–Plesset theory: A simple explanation based on a two-state model The Journal of Chemical Physics. 112: 9736-9748. DOI: 10.1063/1.481611  0.69
2000 Bak KL, Jørgensen P, Olsen J, Helgaker T, Klopper W. Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations The Journal of Chemical Physics. 112: 9229-9242. DOI: 10.1063/1.481544  0.648
2000 Larsen H, Halkier A, Olsen J, Jørgensen P. On the divergent behavior of Møller–Plesset perturbation theory for the molecular electric dipole moment The Journal of Chemical Physics. 112: 1107-1112. DOI: 10.1063/1.480665  0.63
2000 Pecul M, Jaszuński M, Larsen H, Jørgensen P. Singlet excited states of Be2 The Journal of Chemical Physics. 112: 3671-3679. DOI: 10.1063/1.480519  0.43
2000 Hald K, Hättig C, Jørgensen P. Triplet excitation energies in the coupled cluster singles and doubles model using an explicit triplet spin coupled excitation space Journal of Chemical Physics. 113: 7765-7772. DOI: 10.1063/1.1316033  0.664
2000 Larsen H, Olsen J, Jørgensen P, Christiansen O. Full configuration interaction benchmarking of coupled-cluster models for the lowest singlet energy surfaces of N2 The Journal of Chemical Physics. 113: 6677-6686. DOI: 10.1063/1.1311294  0.74
2000 Coriani S, Hättig C, Jørgensen P, Helgaker T. Gauge-origin independent magneto-optical activity within coupled cluster response theory The Journal of Chemical Physics. 113: 3561-3572. DOI: 10.1063/1.1287833  0.729
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  0.648
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  0.624
2000 Hald K, Hättig C, Yeager DL, Jørgensen P. Linear response CC2 triplet excitation energies Chemical Physics Letters. 328: 291-301. DOI: 10.1016/S0009-2614(00)00933-7  0.666
2000 Helgaker T, Larsen H, Olsen J, Jørgensen P. Direct optimization of the AO density matrix in Hartree–Fock and Kohn–Sham theories Chemical Physics Letters. 327: 397-403. DOI: 10.1016/S0009-2614(00)00814-9  0.602
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  0.611
1999 Klopper W, Bak KL, Jørgensen P, Olsen J, Helgaker T. Highly accurate calculations of molecular electronic structure Journal of Physics B: Atomic, Molecular and Optical Physics. 32: R103-R130. DOI: 10.1088/0953-4075/32/13/201  0.628
1999 Halkier A, Klopper W, Helgaker T, Jo/rgensen P. Basis-set convergence of the molecular electric dipole moment The Journal of Chemical Physics. 111: 4424-4430. DOI: 10.1063/1.480036  0.461
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  0.659
1999 Halkier A, Jaszuński M, Jørgensen P. Nuclear quadrupole coupling constants in NH4Cl Physical Chemistry Chemical Physics. 1: 4165-4168. DOI: 10.1039/A905831A  0.446
1999 Christiansen O, Hättig C, Jørgensen P. Ground and excited state polarizabilities and dipole transition properties of benzene from coupled cluster response theory Spectrochimica Acta Part a: Molecular and Biomolecular Spectroscopy. 55: 509-524. DOI: 10.1016/S1386-1425(98)00259-5  0.748
1999 Jørgensen P. Dispersion coefficients for second hyperpolarizabilities using coupled cluster cubic response theory Advances in Quantum Chemistry. 35: 111-148. DOI: 10.1016/S0065-3276(08)60458-X  0.418
1999 Halkier A, Helgaker T, Jørgensen P, Klopper W, Olsen J. Basis-set convergence of the energy in molecular Hartree–Fock calculations Chemical Physics Letters. 302: 437-446. DOI: 10.1016/S0009-2614(99)00179-7  0.583
1999 Coriani S, Jørgensen P, Rizzo A, Ruud K, Olsen J. Ab initio determinations of magnetic circular dichroism Chemical Physics Letters. 300: 61-68. DOI: 10.1016/S0009-2614(98)01315-3  0.694
1998 Hättig C, Christiansen O, Jo/rgensen P. Coupled cluster response calculations of two-photon transition probability rate constants for helium, neon and argon The Journal of Chemical Physics. 108: 8355-8359. DOI: 10.1063/1.476262  0.719
1998 Christiansen O, Jørgensen P. The Electronic Spectrum of Furan Journal of the American Chemical Society. 120: 3423-3430. DOI: 10.1021/Ja973437O  0.609
1998 Halkier A, Coriani S, Jørgensen P. The molecular electric quadrupole moment of N2 Chemical Physics Letters. 294: 292-296. DOI: 10.1016/S0009-2614(98)00878-1  0.566
1998 Coriani S, Hättig C, Jørgensen P, Halkier A, Rizzo A. Erratum to: “Coupled cluster calculations of Verdet constants” [Chem. Phys. Lett. 281 (1997) 445]1PII of the original article: S0009-2614(98)01286-41 Chemical Physics Letters. 293: 324. DOI: 10.1016/S0009-2614(98)00752-0  0.718
1998 Larsen H, Hättig C, Olsen J, Jørgensen P. A basis set study of coupled cluster and full configuration interaction calculations of molecular electric properties for BH Chemical Physics Letters. 291: 536-546. DOI: 10.1016/S0009-2614(98)00597-1  0.744
1998 Hättig C, Jørgensen P. Estimate of the experimental static hyperpolarizability of neon based on coupled cluster response calculations Chemical Physics Letters. 283: 109-113. DOI: 10.1016/S0009-2614(97)01309-2  0.66
1998 Hättig C, Christiansen O, Jørgensen P. Frequency-dependent second hyperpolarizabilities using coupled cluster cubic response theory Chemical Physics Letters. 282: 139-146. DOI: 10.1016/S0009-2614(97)01227-X  0.745
1998 Hättig C, Jørgensen P. Dispersion Coefficients For First Hyperpolarizabilities Using Coupled Cluster Quadratic Response Theory Theoretical Chemistry Accounts. 100: 230-240. DOI: 10.1007/S002140050384  0.644
1997 Halkier A, Koch H, Christiansen O, Jo/rgensen P, Helgaker T. First-order one-electron properties in the integral-direct coupled cluster singles and doubles model The Journal of Chemical Physics. 107: 849-866. DOI: 10.1063/1.474384  0.732
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  0.65
1997 Coriani S, Hättig C, Jørgensen P, Halkier A, Rizzo A. Coupled cluster calculations of Verdet constants Chemical Physics Letters. 281: 445-451. DOI: 10.1016/S0009-2614(97)01286-4  0.743
1997 Christiansen O, Halkier A, Jørgensen P. Coupled cluster calculations of the polarizability of furan Chemical Physics Letters. 281: 438-444. DOI: 10.1016/S0009-2614(97)01258-X  0.671
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  0.38
1997 Hättig C, Christiansen O, Koch H, Jørgensen P. Frequency-dependent first hyperpolarizabilities using coupled cluster quadratic response theory Chemical Physics Letters. 269: 428-434. DOI: 10.1016/S0009-2614(97)00311-4  0.792
1997 Halkier A, Koch H, Jørgensen P, Christiansen O, Nielsen IMB, Helgaker T. A systematic ab initio study of the water dimer in hierarchies of basis sets and correlation models Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 97: 150-157. DOI: 10.1007/S002140050248  0.707
1996 Christiansen O, Koch H, Jo/rgensen P. Perturbative triple excitation corrections to coupled cluster singles and doubles excitation energies The Journal of Chemical Physics. 105: 1451-1459. DOI: 10.1063/1.472007  0.753
1996 Christiansen O, Koch H, Halkier A, Jo/rgensen P, Helgaker T, Sánchez de Merás A. Large‐scale calculations of excitation energies in coupled cluster theory: The singlet excited states of benzene The Journal of Chemical Physics. 105: 6921-6939. DOI: 10.1063/1.471985  0.766
1996 Koch H, Jo/rgensen P, Helgaker T. The molecular structure of ferrocene The Journal of Chemical Physics. 104: 9528-9530. DOI: 10.1063/1.471695  0.598
1996 Olsen J, Jo/rgensen P, Koch H, Balkova A, Bartlett RJ. Full configuration–interaction and state of the art correlation calculations on water in a valence double‐zeta basis with polarization functions The Journal of Chemical Physics. 104: 8007-8015. DOI: 10.1063/1.471518  0.76
1996 Christiansen O, Koch H, Jørgensen P, Helgaker T. Integral direct calculation of CC2 excitation energies: singlet excited states of benzene Chemical Physics Letters. 263: 530-539. DOI: 10.1016/S0009-2614(96)01245-6  0.764
1996 Christiansen O, Olsen J, Jørgensen P, Koch H, Malmqvist P. On the inherent divergence in the Møller-Plesset series. The neon atom — a test case Chemical Physics Letters. 261: 369-378. DOI: 10.1016/0009-2614(96)00974-8  0.774
1996 Christiansen O, Koch H, Jørgensen P, Olsen J. Excitation energies of H2O, N2 and C2 in full configuration interaction and coupled cluster theory Chemical Physics Letters. 256: 185-194. DOI: 10.1016/0009-2614(96)00394-6  0.802
1996 Kobayashi R, Amos RD, Koch H, Jørgensen P. Dynamic CCSD polarisabilities of CHF3 and CHCl3 Chemical Physics Letters. 253: 373-376. DOI: 10.1016/0009-2614(96)00328-4  0.647
1995 Luo Y, gren H, Koch H, Jorgensen P, Helgaker T. Random-phase calculations of frequency-dependent polarizabilities and hyperpolarizabilities of long polyene chains. Physical Review. B, Condensed Matter. 51: 14949-14957. PMID 9978448 DOI: 10.1103/Physrevb.51.14949  0.633
1995 Jaszuński M, Helgaker T, Ruud K, Jørgensen P, Bak KL, Koch H. SCF calculations of the NMR shielding tensor for the ethylenic carbon atom in C3Cl4 Molecular Physics. 85: 671-673. DOI: 10.1080/00268979500101381  0.612
1995 Christiansen O, Koch H, Jo/rgensen P. Response functions in the CC3 iterative triple excitation model The Journal of Chemical Physics. 103: 7429-7441. DOI: 10.1063/1.470315  0.757
1995 Luo Y, Ågren H, Jørgensen P, Mikkelsen KV. Response Theory and Calculations of Molecular Hyperpolarizabilities Advances in Quantum Chemistry. 26: 165-237. DOI: 10.1016/S0065-3276(08)60113-6  0.413
1995 Ruud K, Helgaker T, Bak KL, Jørgensen P, Olsen J. Accurate magnetizabilities of the isoelectronic series BeH−, BH, and CH+. The MCSCF-GIAO approach Chemical Physics. 195: 157-169. DOI: 10.1016/0301-0104(95)00052-P  0.587
1995 Luo Y, Ågren H, Minaev B, Jørgensen P. The hyperpolarizability of molecular oxygen Journal of Molecular Structure: Theochem. 336: 61-67. DOI: 10.1016/0166-1280(94)04095-A  0.361
1995 Koch H, Christiansen O, Jørgensen P, Olsen J. Excitation energies of BH, CH2 and Ne in full configuration interaction and the hierarchy CCS, CC2, CCSD and CC3 of coupled cluster models Chemical Physics Letters. 244: 75-82. DOI: 10.1016/0009-2614(95)00914-P  0.795
1995 Christiansen O, Koch H, Jørgensen P. The second-order approximate coupled cluster singles and doubles model CC2 Chemical Physics Letters. 243: 409-418. DOI: 10.1016/0009-2614(95)00841-Q  0.751
1995 Jaszuński M, Szymański S, Christiansen O, Jørgensen P, Helgaker T, Ruud K. NMR properties of N3−. A comparison of theory and experiment Chemical Physics Letters. 243: 144-150. DOI: 10.1016/0009-2614(95)00806-F  0.59
1995 Fernandez B, Jørgensen P. Evaluation of hyperfine coupling tensors of the BeH and BeF radicals Chemical Physics Letters. 232: 463-471. DOI: 10.1016/0009-2614(94)01394-B  0.392
1995 Bak KL, Hansen AE, Ruud K, Helgaker T, Olsen J, Jørgensen P. Ab initio calculation of electronic circular dichroism for trans-cyclooctene using London atomic orbitals Theoretica Chimica Acta. 90: 441-458. DOI: 10.1007/Bf01113546  0.618
1995 Jaszuński M, Jørgensen P, Rizzo A. MCSCF calculation of response properties of Argon Theoretical Chemistry Accounts. 90: 291-306. DOI: 10.1007/Bf01113537  0.38
1994 Helgaker T, Ruud K, Bak KL, Jørgensen P, Olsen J. Vibrational Raman optical activity calculations using London atomic orbitals Faraday Discuss.. 99: 165-180. DOI: 10.1039/Fd9949900165  0.637
1994 Bak KL, Jørgensen P, Helgaker T, Ruud K. Basis set convergence and correlation effects in vibrational circular dichroism calculations using London atomic orbitals Faraday Discuss.. 99: 121-129. DOI: 10.1039/Fd9949900121  0.411
1994 Olsen J, Minaev B, Vahtras O, Ågren H, Jørgensen P, Jensen HJA, Helgaker T. The Vegard-Kaplan band and the phosphorescent decay of N2 Chemical Physics Letters. 231: 387-394. DOI: 10.1016/0009-2614(94)01300-4  0.595
1994 Bludsky O, Sˇpirko V, Kobayashi R, Jørgensen P. An ab initio quartic force field and the fundamental frequencies ofo-benzyne Chemical Physics Letters. 228: 568-574. DOI: 10.1016/0009-2614(94)00991-0  0.413
1994 Koch H, Christiansen O, Kobayashi R, Jørgensen P, Helgaker T. A direct atomic orbital driven implementation of the coupled cluster singles and doubles (CCSD) model Chemical Physics Letters. 228: 233-238. DOI: 10.1016/0009-2614(94)00898-1  0.735
1994 Ruud K, Helgaker T, Jørgensen P, Bak KL. Theoretical calculations of the magnetizability of some small fluorine-containing molecules using London atomic orbitals Chemical Physics Letters. 223: 12-18. DOI: 10.1016/0009-2614(94)00407-2  0.392
1994 Jaszunski M, Jørgensen P, Rizzo A, Ruud K, Helgaker T. MCSCF calculations of Verdet constants Chemical Physics Letters. 222: 263-266. DOI: 10.1016/0009-2614(94)00350-5  0.385
1994 Jaszunski M, Helgaker T, Ruud K, Bak KL, Jørgensen P. MCSCF calculations of nitrogen NMR shielding constants using London atomic orbitals Chemical Physics Letters. 220: 154-160. DOI: 10.1016/0009-2614(94)00163-4  0.396
1994 Koch H, Kobayashi R, Jørgensen P. Brueckner coupled cluster response functions International Journal of Quantum Chemistry. 49: 835-848. DOI: 10.1002/Qua.560490607  0.669
1993 Spirko V, Luo Y, Ågren H, Jo/rgensen P. Dipole hyperpolarizability surfaces of ammonia The Journal of Chemical Physics. 99: 9815-9819. DOI: 10.1063/1.465463  0.403
1993 Kobayashi R, Bludský O, Koch H, Jørgensen P. Quartic coupled cluster force fields for the diazene isomers Chemical Physics Letters. 215: 576-581. DOI: 10.1016/0009-2614(93)89358-O  0.624
1993 Jaszunski M, Bak KL, Jørgensen P, Helgaker T, Ruud K, Jørgen H, Jensen A. Nuclear magnetic shielding tensor for the ethylenic carbon atom in tetrachlorocyclopropene Chemical Physics Letters. 204: 608-610. DOI: 10.1016/0009-2614(93)89212-Z  0.336
1993 Luo Y, Vahtras O, Ågren H, Jørgensen P. Multiconfigurational quadratic response theory calculations of two-photon electronic transition probabilities of H2O Chemical Physics Letters. 204: 587-594. DOI: 10.1016/0009-2614(93)89209-Z  0.401
1993 Christiansen O, Jørgensen P. The hyperpolarizability of neon revisited Chemical Physics Letters. 207: 367-371. DOI: 10.1016/0009-2614(93)89015-A  0.562
1993 Luo Y, Ågren H, Knuts S, Jørgensen P. The two-photon spectrum of pyrimidine. Role of vibronic coupling Chemical Physics Letters. 213: 357-362. DOI: 10.1016/0009-2614(93)85145-E  0.342
1993 Luo Y, Ågren H, Knuts S, Minaev BF, Jørgensen P. Response theory calculations of the vibronically induced 1A1g−1B2u two-photon spectrum of benzene Chemical Physics Letters. 209: 513-518. DOI: 10.1016/0009-2614(93)80126-A  0.336
1993 Vahtras O, Ågren H, Jørgensen P, Helgaker T, Jensen H. The nuclear spin—spin coupling in N2 and CO Chemical Physics Letters. 209: 201-206. DOI: 10.1016/0009-2614(93)80093-5  0.391
1993 Kobayashi R, Koch H, Jørgensen P, Lee TJ. Comparison of coupled-cluster and Brueckner coupled-cluster calculations of molecular properties Chemical Physics Letters. 211: 94-100. DOI: 10.1016/0009-2614(93)80057-V  0.672
1993 Luo Y, Vahtras O, Ågren H, Jørgensen P. Frequency-dependent polarizabilities and second hyperpolarizabilities of N2 Chemical Physics Letters. 205: 555-562. DOI: 10.1016/0009-2614(93)80012-E  0.411
1993 Barszczewicz A, Jaszuński M, Kamieńska-Trela K, Helgaker T, Jørgensen P, Vahtras O. Ab initio study of the NMR shielding constants and spin-spin coupling constants in cyclopropene Theoretica Chimica Acta. 87: 19-28. DOI: 10.1007/Bf01113526  0.379
1992 Bak KL, Jo/rgensen P, Jensen HJA, Olsen J, Helgaker T. First‐order nonadiabatic coupling matrix elements from multiconfigurational self‐consistent‐field response theory The Journal of Chemical Physics. 97: 7573-7584. DOI: 10.1063/1.463477  0.626
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  0.427
1992 Špirko V, Jørgensen P, Jensen HJA. Ab initio potential energy function and geometry of the à state of ammonia Journal of Molecular Spectroscopy. 152: 199-204. DOI: 10.1016/0022-2852(92)90131-7  0.391
1992 Jaszuński M, Jensen HJA, Jørgensen P, Rizzo A, Helgaker T, Ruud K. The magnetic hyperpolarizability anisotropy of the neon atom Chemical Physics Letters. 191: 599-602. DOI: 10.1016/0009-2614(92)85595-2  0.354
1992 Jaszuński M, Jørgensen P, Jensen HJA. Frequency-dependent hyperpolarizability of hydrogen fluoride Chemical Physics Letters. 191: 293-298. DOI: 10.1016/0009-2614(92)85303-R  0.346
1992 Vahtras O, Ågren H, Jørgensen P, Jørgen H, Jensen A, Helgaker T. The second-order energy contribution from the spin-orbit interaction operator to the potential energy curve of Cr2 International Journal of Quantum Chemistry. 41: 729-731. DOI: 10.1002/Qua.560410509  0.41
1991 Sanchez de Merás AM, Jensen HJA, Jørgensen P, Olsen J. Restricted and complete-active-space multiconfiguration linear response calculations of the polarizability of formamide and urea Chemical Physics Letters. 186: 379-385. DOI: 10.1016/0009-2614(91)90195-F  0.584
1991 Jensen HJA, Jørgensen P, Hettema H, Olsen J. The hyperpolarizability dispersion of neon is not anomalous Chemical Physics Letters. 187: 387-390. DOI: 10.1016/0009-2614(91)80269-4  0.547
1990 Špirko V, Jensen HJA, Jørgensen P. Dipole polarizability surfaces of ammonia Chemical Physics. 144: 343-351. DOI: 10.1016/0301-0104(90)80099-J  0.409
1990 Olsen J, Jørgensen P, Simons J. Passing the one-billion limit in full configuration-interaction (FCI) calculations Chemical Physics Letters. 169: 463-472. DOI: 10.1016/0009-2614(90)85633-N  0.568
1989 gren H, Olsen J, Jensen HJ, Jorgensen P. Accurate static and dynamic polarizabilities of Li- Physical Review. A. 40: 2265-2269. PMID 9902399 DOI: 10.1103/Physreva.40.2265  0.539
1989 Jensen HJA, Jørgensen P, Helgaker T, Olsen J. Accurate calculations of the dynamic dipole polarizability of N2. A multiconfigurational linear response study using restricted active space (RAS) wavefunctions Chemical Physics Letters. 162: 355-360. DOI: 10.1016/0009-2614(89)87058-7  0.582
1989 Olsen J, De Meŕas AM, Jensen HJA, Jørgensen P. Excitation energies, transition moments and dynamic polarizabilities for CH+. A comparison of multiconfigurational linear response and full configuration interaction calculations Chemical Physics Letters. 154: 380-386. DOI: 10.1016/0009-2614(89)85373-4  0.619
1989 Helgaker T, Jørgensen P, Handy NC. A numerically stable procedure for calculating Møller-Plesset energy derivatives, derived using the theory of Lagrangians Theoretica Chimica Acta. 76: 227-245. DOI: 10.1007/Bf00532006  0.417
1988 Helgaker T, Jørgensen P. Analytical Calculation of Geometrical Derivatives in Molecular Electronic Structure Theory Advances in Quantum Chemistry. 19: 183-245. DOI: 10.1016/S0065-3276(08)60616-4  0.418
1984 Yeager DL, Olsen J, Jørgensen P. Generalizations of the multiconfigurational time-dependent Hartree-Fock approach Faraday Symposia of the Chemical Society. 19: 85-95. DOI: 10.1039/Fs9841900085  0.606
1984 Simons J, Jørgensen P, Helgaker TU. Higher molecular-deformation derivatives of the configuration-interaction energy Chemical Physics. 86: 413-432. DOI: 10.1016/0301-0104(84)80029-4  0.368
1984 Oddershede J, Jørgensen P, Yeager DL. Polarization propagator methods in atomic and molecular calculations Computer Physics Reports. 2: 33-92. DOI: 10.1016/0167-7977(84)90003-0  0.349
1984 Simons J, Jørgensen P. Geometrical derivatives of dipole moments and polarizabilities International Journal of Quantum Chemistry. 25: 1135-1150. DOI: 10.1002/Qua.560250616  0.397
1983 Jørgensen P, Swanstrøm P, Yeager DL, Olsen J. Multiconfigurational Hartree-Fock response functions International Journal of Quantum Chemistry. 23: 959-971. DOI: 10.1002/Qua.560230319  0.607
1980 Albertsen P, Jorgensen P, Yeager DL. Frequency dependent polarizabilities in a multiconfigurational time dependent hartree-fock approximation Molecular Physics. 41: 409-420. DOI: 10.1080/00268978000102851  0.366
1980 Yeager DL, Jørgensen P. A numerical study of the convergency of second and approximate second-order multiconfiguration hartree-fock procedures Molecular Physics. 39: 587-596. DOI: 10.1080/00268978000100491  0.356
1980 Albertsen P, Jørgensen P, Yeager DL. Indirect nuclear spin-spin coupling constants within the coupled multiconfiguration hartree-fock approximation Chemical Physics Letters. 76: 354-358. DOI: 10.1016/0009-2614(80)87040-0  0.309
1979 Yeager DL, Jørgensen P. A multiconfigurational time-dependent hartree-fock approach Chemical Physics Letters. 65: 77-80. DOI: 10.1016/0009-2614(79)80130-X  0.417
1977 Oddershede J, Jørgensen P, Beebe NHF. Coupled hartree-fock and second order polarization propagator calculations of indirect nuclear spin-spin coupling constants for diatomic molecules Chemical Physics. 25: 451-458. DOI: 10.1016/0301-0104(77)85154-9  0.338
1977 Oddershede J, Jørgensen P. Lowest order corrections to excitation energies Chemical Physics Letters. 47: 61-64. DOI: 10.1016/0009-2614(77)85307-4  0.402
1977 Oddershede J, Jørgensen P, Beebe NHF. Determination of excitation energies and transition moments in a second order polarization propagator approach. Application to the Be atom and the CH+ molecule International Journal of Quantum Chemistry. 12: 655-670. DOI: 10.1002/Qua.560120406  0.357
1975 Jørgensen P, Oddershede J, Ratner MA. Two-particle, two-hole corrections to a self-consistent time-dependent Hartree—Fock scheme Chemical Physics Letters. 32: 111-115. DOI: 10.1016/0009-2614(75)85180-3  0.464
1974 Jo/rgensen P, Oddershede J, Ratner M. Self‐consistent time‐dependent Hartree‐Fock scheme The Journal of Chemical Physics. 61: 710-718. DOI: 10.1063/1.1681950  0.498
1973 Jørgensen P, Bellum J. The electronic spectra of conjugated free radicals Molecular Physics. 26: 725-734. DOI: 10.1080/00268977300102041  0.332
1970 Jørgensen P, Linderberg J. Time‐dependent Hartree–Fock calculations in the Pariser–Parr–Pople model. Applications to aniline, azulene and pyridine International Journal of Quantum Chemistry. 4: 587-602. DOI: 10.1002/Qua.560040606  0.629
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