| Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Molecular Physics 113 (2), 184-215, 2015 | 3202 | 2015 |
| Advances in methods and algorithms in a modern quantum chemistry program package Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ... Physical Chemistry Chemical Physics 8 (27), 3172-3191, 2006 | 3007 | 2006 |
| An efficient reformulation of the closed‐shell coupled cluster single and double excitation (CCSD) equations GE Scuseria, CL Janssen, HF Schaefer The Journal of Chemical Physics 89 (12), 7382-7387, 1988 | 1892 | 1988 |
| Is coupled cluster singles and doubles (CCSD) more computationally intensive than quadratic configuration interaction (QCISD)? GE Scuseria, HF Schaefer The Journal of Chemical Physics 90 (7), 3700-3703, 1989 | 1368 | 1989 |
| Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability RM Parrish, LA Burns, DGA Smith, AC Simmonett, AE DePrince III, ... Journal of chemical theory and computation 13 (7), 3185-3197, 2017 | 1250 | 2017 |
| An introduction to coupled cluster theory for computational chemists TD Crawford, HF Schaefer III Reviews in computational chemistry 14, 33-136, 2007 | 1073 | 2007 |
| On the evaluation of analytic energy derivatives for correlated wave functions NC Handy, HF Schaefer III The Journal of chemical physics 81 (11), 5031-5033, 1984 | 1004 | 1984 |
| Extensive theoretical studies of the hydrogen‐bonded complexes (H2O)2, (H2O)2H+, (HF)2, (HF)2H+, F2H−, and (NH3)2 MJ Frisch, JE Del Bene, JS Binkley, HF Schaefer III The Journal of chemical physics 84 (4), 2279-2289, 1986 | 836 | 1986 |
| In pursuit of the ab initio limit for conformational energy prototypes AG Csaszar, WD Allen, HF Schaefer III The Journal of chemical physics 108 (23), 9751-9764, 1998 | 787 | 1998 |
| PSI4 1.4: Open-source software for high-throughput quantum chemistry DGA Smith, LA Burns, AC Simmonett, RM Parrish, MC Schieber, ... The Journal of chemical physics 152 (18), 2020 | 766 | 2020 |
| A new implementation of the full CCSDT model for molecular electronic structure GE Scuseria, HF Schaefer III Chemical physics letters 152 (4-5), 382-386, 1988 | 748 | 1988 |
| A stable silicon (0) compound with a Si= Si double bond Y Wang, Y Xie, P Wei, RB King, HF Schaefer III, P von R. Schleyer, ... Science 321 (5892), 1069-1071, 2008 | 727 | 2008 |
| The configuration interaction method: Advances in highly correlated approaches CD Sherrill, HF Schaefer III Advances in quantum chemistry 34, 143-269, 1999 | 718 | 1999 |
| A systematic study of molecular vibrational anharmonicity and vibration—rotation interaction by self-consistent-field higher-derivative methods. Asymmetric top molecules DA Clabo Jr, WD Allen, RB Remington, Y Yamaguchi, HF Schaefer III Chemical physics 123 (2), 187-239, 1988 | 570 | 1988 |
| A new dimension to quantum chemistry: analytical derivative methods in ab-initio molecular elctronic structure theory Y Yamaguchi, Y Osamura, JD Goddard, HF Schaefer III Oxford University Press, 1994 | 560 | 1994 |
| Encyclopedia of computational chemistry PR Schleyer (No Title), 1998 | 549 | 1998 |
| The diagonal correction to the Born–Oppenheimer approximation: Its effect on the singlet–triplet splitting of CH2 and other molecular effects NC Handy, Y Yamaguchi, HF Schaefer III The Journal of chemical physics 84 (8), 4481-4484, 1986 | 493 | 1986 |
| Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: Theory and application AC Scheiner, GE Scuseria, JE Rice, TJ Lee, HF Schaefer III The Journal of chemical physics 87 (9), 5361-5373, 1987 | 487 | 1987 |
| Methods of electronic structure theory HF Schaefer Springer Science & Business Media, 2013 | 477* | 2013 |
| The closed‐shell coupled cluster single and double excitation (CCSD) model for the description of electron correlation. A comparison with configuration interaction (CISD) results GE Scuseria, AC Scheiner, TJ Lee, JE Rice, HF Schaefer III The Journal of chemical physics 86 (5), 2881-2890, 1987 | 439 | 1987 |
