| Year |
Citation |
Score |
| 2011 |
Lischka H, Müller T, Szalay PG, Shavitt I, Pitzer RM, Shepard R. Columbus-a program system for advanced multireference theory calculations Wiley Interdisciplinary Reviews: Computational Molecular Science. 1: 191-199. DOI: 10.1002/Wcms.25 |
0.649 |
|
| 2009 |
Shavitt I, Bartlett RJ. Many – body methods in chemistry and physics: MBPT and coupled-cluster theory Many - Body Methods in Chemistry and Physics: Mbpt and Coupled-Cluster Theory. 1-532. DOI: 10.1017/CBO9780511596834 |
0.346 |
|
| 2009 |
Del Bene JE, Shavitt I. Comparison of methods for determining the correlation contribution to hydrogen bond energies International Journal of Quantum Chemistry. 36: 445-452. DOI: 10.1002/Qua.560360846 |
0.381 |
|
| 2009 |
Shavitt I. Matrix element evaluation in the unitary group approach to the electron correlation problem International Journal of Quantum Chemistry. 14: 5-32. DOI: 10.1002/Qua.560140803 |
0.365 |
|
| 2009 |
Bartlett RJ, Shavitt I. Determination of the size-consistency error in the single and double excitation configuration interaction model International Journal of Quantum Chemistry. 12: 165-173. DOI: 10.1002/Qua.560120821 |
0.543 |
|
| 2009 |
Shavitt I. Graph theoretical concepts for the unitary group approach to the many-electron correlation problem International Journal of Quantum Chemistry. 12: 131-148. DOI: 10.1002/Qua.560120819 |
0.349 |
|
| 2009 |
Shavitt I, Rosenberg BJ, Palalikit S. Comparison of configuration interaction expansions based on different orbital transformations International Journal of Quantum Chemistry. 10: 33-46. DOI: 10.1002/Qua.560100804 |
0.421 |
|
| 2002 |
Shepard R, Shavitt I, Lischka H. Reducing I/O costs for the eigenvalue procedure in large-scale configuration interaction calculations. Journal of Computational Chemistry. 23: 1121-5. PMID 12116398 DOI: 10.1002/Jcc.10022 |
0.358 |
|
| 2001 |
Lischka H, Shepard R, Pitzer RM, Shavitt I, Dallos M, Müller T, Szalay PG, Seth M, Kedziora GS, Yabushita S, Zhang Z. High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin-orbit CI and parallel CI density Physical Chemistry Chemical Physics. 3: 664-673. DOI: 10.1039/B008063M |
0.648 |
|
| 2000 |
Ciobanu CV, Ojamäe L, Shavitt I, Singer SJ. Structure and vibrational spectra of H+(H2O)8: Is the excess proton in a symmetrical hydrogen bond? Journal of Chemical Physics. 113: 5321-5330. DOI: 10.1063/1.1288918 |
0.389 |
|
| 1998 |
Ojamäe L, Shavitt I, Singer SJ. Potential models for simulations of the solvated proton in water Journal of Chemical Physics. 109: 5547-5564. DOI: 10.1063/1.477173 |
0.351 |
|
| 1997 |
Kedziora GS, Shavitt I. Calculation and fitting of potential energy and dipole moment surfaces for the water molecule: Fully ab initio determination of vibrational transition energies and band intensities Journal of Chemical Physics. 106: 8733-8745. DOI: 10.1063/1.473959 |
0.445 |
|
| 1996 |
Handy NC, Pople JA, Shavitt I. Samuel Francis Boys Journal of Physical Chemistry. 100: 6007-6016. DOI: 10.1021/Jp963465D |
0.493 |
|
| 1995 |
Ojam�e L, Shavitt I, Singer SJ. Potential energy surfaces and vibrational spectra of H5O2+ and larger hydrated proton complexes International Journal of Quantum Chemistry. 56: 657-668. DOI: 10.1002/Qua.560560872 |
0.417 |
|
| 1995 |
Pepper MJM, Shavitt I, Schleyer PVR, Glukhovtsev MN, Janoschek R, Quack M. Is the stereomutation of methane possible? Journal of Computational Chemistry. 16: 207-225. DOI: 10.1002/Jcc.540160208 |
0.431 |
|
| 1994 |
Del Bene JE, Shavitt I. Basis-set effects on computed acid-base interaction energies using the Dunning correlation-consistent polarized split-valence basis sets Journal of Molecular Structure: Theochem. 307: 27-34. DOI: 10.1016/0166-1280(94)80114-2 |
0.343 |
|
| 1994 |
Del Bene JE, Shavitt I. An ab initio study of the complexes of HCl with the chloromethanes Journal of Molecular Structure: Theochem. 314: 9-17. DOI: 10.1016/0166-1280(94)03797-O |
0.305 |
|
| 1993 |
Shavitt I. The History and Evolution of Gaussian Basis Sets Israel Journal of Chemistry. 33: 357-367. DOI: 10.1002/Ijch.199300044 |
0.37 |
|
| 1992 |
Kim K, Shavitt I, Del Bene JE. Theoretical study of the di-imide (N2H2) molecule in ground and n→π * excited states The Journal of Chemical Physics. 96: 7573-7579. DOI: 10.1063/1.462409 |
0.422 |
|
| 1992 |
Del Bene JE, Aue DH, Shavitt I. Stabilities of hydrocarbons and carbocations. 1. A comparison of augmented 6-31G, 6-311G, and correlation consistent basis sets Journal of the American Chemical Society. 114: 1631-1640. DOI: 10.1021/Ja00031A015 |
0.372 |
|
| 1992 |
Kent RD, Schlesinger M, Shavitt I. Graphical unitary group approach to spin-spin interaction International Journal of Quantum Chemistry. 41: 89-103. DOI: 10.1002/Qua.560410110 |
0.312 |
|
| 1991 |
Del Bene JE, Kim K, Shavitt I. An ab initio study of symmetry breaking in calculations on the first excited singlet state of N2H2 Canadian Journal of Chemistry. 69: 246-250. DOI: 10.1139/V91-039 |
0.407 |
|
| 1991 |
Del Bene JE, Shavitt I. A theoretical study of the neutral, protonated, and deprotonated trimers of HF and HCl Journal of Molecular Structure: Theochem. 234: 499-508. DOI: 10.1016/0166-1280(91)89030-5 |
0.397 |
|
| 1990 |
Bene JED, Stahlberg EA, Shavitt I. A theoretical study of the complexes of N2O with H+, Li+, and HF using various correlation methods International Journal of Quantum Chemistry. 38: 455-466. DOI: 10.1002/Qua.560382445 |
0.391 |
|
| 1990 |
Bene JED, Shavitt I. Comparison of theoretical methods for the determination of the Li+ Affinities of neutral and anionic first- and second-row bases International Journal of Quantum Chemistry. 38: 365-373. DOI: 10.1002/Qua.560382436 |
0.382 |
|
| 1989 |
Comeau DC, Shavitt I, Jensen P, Bunker PR. An ab initio determination of the potential-energy surfaces and rotation-vibration energy levels of methylene in the lowest triplet and singlet states and the singlet-triplet splitting The Journal of Chemical Physics. 90: 6491-6500. DOI: 10.1063/1.456315 |
0.446 |
|
| 1988 |
Ernenwein R, Benard M, Shavitt I. Vectorizing a sequence of conditional branches: The calculation of the class index of two-electron repulsion integrals on cray computers Computer Physics Communications. 48: 175-180. DOI: 10.1016/0010-4655(88)90038-0 |
0.391 |
|
| 1988 |
Shepard R, Shavitt I, Pitzer RM, Comeau DC, Pepper M, Lischka H, Szalay PG, Ahlrichs R, Brown FB, Zhao J. A progress report on the status of the COLUMBUSMRCI program system International Journal of Quantum Chemistry. 34: 149-165. DOI: 10.1002/Qua.560340819 |
0.604 |
|
| 1987 |
Bartlett RJ, Cole SJ, Purvis GD, Ermler WC, Hsieh HC, Shavitt I. The quartic force field of H2O determined by many-body methods. II. Effects of triple excitations The Journal of Chemical Physics. 87: 6579-6591. DOI: 10.1063/1.453443 |
0.418 |
|
| 1987 |
Shavitt I, Brown FB, Burton PG. Configuration selection and extrapolation in multireference configuration interaction calculations: The (H2)2 van der waals complex as a benchmark example International Journal of Quantum Chemistry. 31: 507-520. DOI: 10.1002/Qua.560310321 |
0.437 |
|
| 1985 |
Shavitt I. Geometry and singlet-triplet energy gap in methylene: a critical review of experimental and theoretical determinations Tetrahedron. 41: 1531-1542. DOI: 10.1016/S0040-4020(01)96393-8 |
0.384 |
|
| 1984 |
Brown FB, Shavitt I, Shepard R. Multireference configuration interaction treatment of potential energy surfaces: symmetric dissociation of H2O in a double-zeta basis Chemical Physics Letters. 105: 363-369. DOI: 10.1016/0009-2614(84)80042-1 |
0.414 |
|
| 1982 |
Shepard R, Shavitt I, Simons J. Comparison of the convergence characteristics of some iterative wave function optimization methods Journal of Chemical Physics. 76: 543-557. DOI: 10.1063/1.442701 |
0.374 |
|
| 1982 |
Čársky P, Svrček M, Hubač I, Brown FB, Shavitt I. Correlation energy in triplet states comparison of many-body perturbation theory and configuration interaction for CH2 and O2 Chemical Physics Letters. 85: 17-20. DOI: 10.1016/0009-2614(82)83452-0 |
0.423 |
|
| 1981 |
Jackels CF, Shavitt I. Accuracy of energy extrapolation in multireference configuration interaction calculations Theoretica Chimica Acta. 58: 81-96. DOI: 10.1007/Bf00550421 |
0.455 |
|
| 1981 |
Lischka H, Shepard R, Brown FB, Shavitt I. New implementation of the graphical unitary group approach for multireference direct configuration interaction calculations International Journal of Quantum Chemistry. 20: 91-100. DOI: 10.1002/Qua.560200810 |
0.387 |
|
| 1980 |
Bauschlicher CW, Shavitt I. A low-energy passage for C+ + H2 → CH+(1Σ+) + H Chemical Physics Letters. 75: 62-65. DOI: 10.1016/0009-2614(80)80464-7 |
0.339 |
|
| 1979 |
Bartlett RJ, Shavitt I, Purvis GD. The quartic force field of H2O determined by many-body methods that include quadruple excitation effects The Journal of Chemical Physics. 71: 281-291. DOI: 10.1063/1.438069 |
0.516 |
|
| 1979 |
Shavitt I. The utilization of abelian point group symmetry in the graphical unitary group approach to the calculation of correlated electronic wavefunctions Chemical Physics Letters. 63: 421-427. DOI: 10.1016/0009-2614(79)80679-X |
0.37 |
|
| 1978 |
Bauschlicher CW, Shavitt I. Accurate ab initio calculations on the singlet-triplet separation in methylene Journal of the American Chemical Society. 100: 739-743. DOI: 10.1021/Ja00471A012 |
0.37 |
|
| 1977 |
Bartlett RJ, Shavitt I. Comparison of high-order many-body perturbation theory and configuration interaction for H2O Chemical Physics Letters. 50: 190-198. DOI: 10.1016/0009-2614(77)80161-9 |
0.56 |
|
| 1977 |
Raffenetti RC, Hsu K, Shavitt I. Selection of terms for a CI wavefunction to preserve potential surface features Theoretica Chimica Acta. 45: 33-44. DOI: 10.1007/Bf00551456 |
0.427 |
|
| 1976 |
Rosenberg BJ, Ermler WC, Shavitt I. Ab initio SCF and CI studies on the ground state of the water molecule. II. Potential energy and property surfaces The Journal of Chemical Physics. 65: 4072-4080. DOI: 10.1063/1.432861 |
0.475 |
|
| 1975 |
Rosenberg BJ, Shavitt I. Ab initio SCF and CI studies on the ground state of the water molecule. I. Comparison of CGTO and STO basis sets near the Hartree-Fock limit The Journal of Chemical Physics. 63: 2162-2174. DOI: 10.1063/1.431596 |
0.457 |
|
| 1975 |
Hosteny RP, Dunning TH, Gilman RR, Pipano A, Shavitt I. Ab initio study of the π‐electron states of trans‐butadiene Journal of Chemical Physics. 62: 4764-4779. DOI: 10.1063/1.430426 |
0.619 |
|
| 1975 |
Hosteny RP, Dunning THJ, Gilman RR, Pipano A, Shavitt I. Ab Initio Study Of The Pi-Electron States Of Trans-Butadiene Cheminform. 6. DOI: 10.1002/Chin.197536082 |
0.379 |
|
| 1975 |
Hosteny RP, Dunning TH, Gilman RR, Pipano A, Shavitt I. Ab initio study of the π-electron states of trans-butadiene The Journal of Chemical Physics. 62: 4764-4779. |
0.547 |
|
| 1974 |
Kahn LR, Hay PJ, Shavitt I. Theoretical study of curve crossing: Ab initio calculations on the four lowest 1Σ+ states of LiF The Journal of Chemical Physics. 61: 3530-3546. DOI: 10.1063/1.1682533 |
0.469 |
|
| 1974 |
Jeffrey Hay P, Shavitt I. Ab initio configuration interaction studies of the π-electron states of benzene The Journal of Chemical Physics. 60: 2878-2889. DOI: 10.1063/1.1681456 |
0.435 |
|
| 1973 |
Dunning TH, Hosteny RP, Shavitt I. Low-lying .pi.-electron states of trans-butadiene Journal of the American Chemical Society. 95: 5067-5068. DOI: 10.1021/Ja00796A059 |
0.335 |
|
| 1973 |
Shavitt I, Bender CF, Pipano A, Hosteny RP. The iterative calculation of several of the lowest or highest eigenvalues and corresponding eigenvectors of very large symmetric matrices Journal of Computational Physics. 11: 90-108. DOI: 10.1016/0021-9991(73)90149-6 |
0.381 |
|
| 1973 |
Hay PJ, Shavitt I. Large-scale configuration interaction calculations on the π-electron states of benzene Chemical Physics Letters. 22: 33-36. DOI: 10.1016/0009-2614(73)80528-7 |
0.322 |
|
| 1973 |
Dunning TH, Hosteny RP, Shavitt I. Low-lying π-electron states of trans-butadiene [17] Journal of the American Chemical Society. 95: 5067-5068. |
0.518 |
|
| 1970 |
Bender CF, Shavitt I. An iterative procedure for the calculation of the lowest real eigenvalue and eigenvector of a nonsymmetric matrix Journal of Computational Physics. 6: 146-149. DOI: 10.1016/0021-9991(70)90014-8 |
0.339 |
|
| 1970 |
Pipano A, Gilman RR, Bender CF, Shavitt I. Ab initio calculation of the inversion barrier in ammonia Chemical Physics Letters. 4: 583-584. DOI: 10.1016/0009-2614(70)87070-1 |
0.448 |
|
| 1970 |
Pipano A, Gilman RR, Shavitt I. Invariance of inner shell correlation energy with geometry changes in a polyatomic molecule Chemical Physics Letters. 5: 285-287. DOI: 10.1016/0009-2614(70)85141-7 |
0.427 |
|
| 1970 |
Hosteny RP, Gilman RR, Dunning TH, Pipano A, Shavitt I. Comparison of slater and contracted gaussian basis sets in SCF and CI calculations on H2O Chemical Physics Letters. 7: 325-328. DOI: 10.1016/0009-2614(70)80173-7 |
0.612 |
|
| 1968 |
Shavitt I. Correlation of experimental rate constants of the hydrogen exchange reactions with a theoretical H8 potential surface, using transition-state theory The Journal of Chemical Physics. 49: 4048-4056. DOI: 10.1063/1.1670716 |
0.329 |
|
| 1965 |
Shavitt I, Karplus M. Gaussian‐Transform Method for Molecular Integrals. I. Formulation for Energy Integrals The Journal of Chemical Physics. 43: 398-414. DOI: 10.1063/1.1696757 |
0.492 |
|
| 1963 |
Karplus M, Shavitt I. Multicenter Pi‐Electron Integrals for the Benzene Molecule The Journal of Chemical Physics. 38: 1256-1257. DOI: 10.1063/1.1733837 |
0.424 |
|
| 1962 |
Shavitt I, Karplus M. Multicenter Integrals in Molecular Quantum Mechanics The Journal of Chemical Physics. 36: 550-551. DOI: 10.1063/1.1732550 |
0.39 |
|
| 1959 |
Shavitt I. A calculation of the rates of the ortho-para conversions and isotope exchanges in hydrogen The Journal of Chemical Physics. 31: 1359-1367. DOI: 10.1063/1.1730599 |
0.377 |
|
| 1956 |
Shavitt I, Boys SF. A general expression for intermolecular potentials [3] Nature. 178: 1340. DOI: 10.1038/1781340A0 |
0.627 |
|
| 1956 |
Boys SF, Cook GB, Reeves CM, Shavitt I. Automatic fundamental calculations of molecular structure Nature. 178: 1207-1209. DOI: 10.1038/1781207A0 |
0.66 |
|
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