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
3749 2012 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
939 2020 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
871 2003 Molpro HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ...
Version2012 1, 2010
866 2010 Wiley Interdiscip HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz
Rev.: Comput. Mol. Sci 2 (2), 242-253, 2012
663 2012 General orbital invariant MP2-F12 theory HJ Werner, TB Adler, FR Manby
The Journal of chemical physics 126 (16), 2007
591 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
492 2006 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
418 2012 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
412 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
402 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
369 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
358 2015 Density fitting in second-order linear- Møller–Plesset perturbation theory FR Manby
The Journal of chemical physics 119 (9), 4607-4613, 2003
349 2003 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
345 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
285 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
273 2004 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
271 2020 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 Explicitly correlated coupled cluster methods with pair-specific geminals HJ Werner, G Knizia, FR Manby
Molecular Physics 109 (3), 407-417, 2011
236 2011