| 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 | 3580 | 2012 |
| Molpro HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ... Version2012 1, 2010 | 860 | 2010 |
| 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 | 854 | 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 | 806 | 2020 |
| Wiley Interdiscip HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz Rev.: Comput. Mol. Sci 2 (2), 242-253, 2012 | 642 | 2012 |
| General orbital invariant MP2-F12 theory HJ Werner, TB Adler, FR Manby The Journal of chemical physics 126 (16), 2007 | 580 | 2007 |
| R12 methods in explicitly correlated molecular electronic structure theory W Klopper, FR Manby, S Ten-No, EF Valeev International Reviews in Physical Chemistry 25 (3), 427-468, 2006 | 487 | 2006 |
| 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 | 405 | 2012 |
| A simple, exact density-functional-theory embedding scheme FR Manby, M Stella, JD Goodpaster, TF Miller III Journal of chemical theory and computation 8 (8), 2564-2568, 2012 | 400 | 2012 |
| 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 | 398 | 2010 |
| 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 | 362 | 2004 |
| Density fitting in second-order linear- Møller–Plesset perturbation theory FR Manby The Journal of chemical physics 119 (9), 4607-4613, 2003 | 346 | 2003 |
| 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 | 342 | 2015 |
| High-accuracy computation of reaction barriers in enzymes F Claeyssens, JN Harvey, FR Manby, RA Mata, AJ Mulholland, ... ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH- 45 (41), 6856, 2006 | 342 | 2006 |
| Linear scaling local coupled cluster theory with density fitting. Part I: 4-external integrals M Schütz, FR Manby Physical Chemistry Chemical Physics 5 (16), 3349-3358, 2003 | 284 | 2003 |
| MOLPRO, a package of ab initio programs designed by H RD Amos, A Bernhardsson, A Berning, P Celani, DL Cooper, ... J. Werner and PJ Knowles, version 2002, 2002 | 280 | 2002 |
| Analytical energy gradients for local second-order Møller–Plesset perturbation theory using density fitting approximations M Schütz, HJ Werner, R Lindh, FR Manby The Journal of chemical physics 121 (2), 737-750, 2004 | 270 | 2004 |
| MOLPRO, version 2006.1, a package of ab initio programs HJ Werner, PJ Knowles, R Lindh, FR Manby, M Schütz, P Celani, ... See http://www. molpro. net, 2006 | 260 | 2006 |
| OrbNet: Deep learning for quantum chemistry using symmetry-adapted atomic-orbital features Z Qiao, M Welborn, A Anandkumar, FR Manby, TF Miller The Journal of chemical physics 153 (12), 2020 | 245 | 2020 |
| Explicitly correlated coupled cluster methods with pair-specific geminals HJ Werner, G Knizia, FR Manby Molecular Physics 109 (3), 407-417, 2011 | 234 | 2011 |
