| An efficient internally contracted multiconfiguration–reference configuration interaction method HJ Werner, PJ Knowles The Journal of chemical physics 89 (9), 5803-5814, 1988 | 4134 | 1988 |
| Molpro: a general‐purpose quantum chemistry program package HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (2), 242-253, 2012 | 3646* | 2012 |
| A second order multiconfiguration SCF procedure with optimum convergence HJ Werner, PJ Knowles The Journal of chemical physics 82 (11), 5053-5063, 1985 | 3297 | 1985 |
| An efficient method for the evaluation of coupling coefficients in configuration interaction calculations PJ Knowles, HJ Werner Chemical physics letters 145 (6), 514-522, 1988 | 3150 | 1988 |
| An efficient second-order MC SCF method for long configuration expansions PJ Knowles, HJ Werner Chemical physics letters 115 (3), 259-267, 1985 | 3014 | 1985 |
| Coupled cluster theory for high spin, open shell reference wave functions PJ Knowles, C Hampel, HJ Werner The Journal of chemical physics 99 (7), 5219-5227, 1993 | 2130 | 1993 |
| Perturbative corrections to account for triple excitations in closed and open shell coupled cluster theories MJO Deegan, PJ Knowles Chemical physics letters 227 (3), 321-326, 1994 | 1139 | 1994 |
| Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions A Berning, M Schweizer, HJ Werner, PJ Knowles, P Palmieri Molecular Physics 98 (21), 1823-1833, 2000 | 1061 | 2000 |
| Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations HJ Werner, FR Manby, PJ Knowles The Journal of chemical physics 118 (18), 8149-8160, 2003 | 848 | 2003 |
| The Molpro quantum chemistry package HJ Werner, PJ Knowles, FR Manby, JA Black, K Doll, A Heßelmann, ... The Journal of chemical physics 152 (14), 2020 | 770 | 2020 |
| A new determinant-based full configuration interaction method PJ Knowles, NC Handy Chemical physics letters 111 (4-5), 315-321, 1984 | 690 | 1984 |
| Erratum:“Coupled cluster theory for high spin, open shell reference wave functions”[J. Chem. Phys. 99, 5219 (1993)] PJ Knowles, C Hampel, HJ Werner The Journal of Chemical Physics 112 (6), 3106-3107, 2000 | 661 | 2000 |
| Internally contracted multiconfiguration-reference configuration interaction calculations for excited states PJ Knowles, HJ Werner Theoretica chimica acta 84, 95-103, 1992 | 638 | 1992 |
| MOLPRO, version 2010.1, a package of ab initio programs HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ... See http://www. molpro. net, 2010 | 598* | 2010 |
| MOLPRO, version 2012.1, a package of ab initio programs HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ... See http://www. molpro. net, 2012 | 400 | 2012 |
| High-accuracy ab initio rotation-vibration transitions for water OL Polyansky, AG Császár, SV Shirin, NF Zobov, P Barletta, J Tennyson, ... Science 299 (5606), 539-542, 2003 | 372 | 2003 |
| On the convergence of the Møller-Plesset perturbation series NC Handy, PJ Knowles, K Somasundram Theoretica chimica acta 68, 87-100, 1985 | 364 | 1985 |
| Fast Hartree–Fock theory using local density fitting approximations R Polly, HJ Werner*, FR Manby, PJ Knowles Molecular Physics 102 (21-22), 2311-2321, 2004 | 360 | 2004 |
| MOLPRO, version 2015.1, a package of ab initio programs HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ... University of Cardiff Chemistry Consultants (UC3): Cardiff, Wales, UK, 2015 | 339 | 2015 |
| Restricted Møller—Plesset theory for open-shell molecules PJ Knowles, JS Andrews, RD Amos, NC Handy, JA Pople Chemical physics letters 186 (2-3), 130-136, 1991 | 321 | 1991 |
Fred ManbyUniversity of Bristol在 bristol.ac.uk 的电子邮件经过验证
