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
2746 2012 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
769 2003 General orbital invariant MP2-F12 theory HJ Werner, TB Adler, FR Manby
The Journal of chemical physics 126 (16), 164102, 2007
498 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
457 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
370 2012 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
328 2004 Density fitting in second-order linear- FR Manby
The Journal of chemical physics 119 (9), 4607-4613, 2003
326 2003 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
315 2012 High‐accuracy computation of reaction barriers in enzymes F Claeyssens, JN Harvey, FR Manby, RA Mata, AJ Mulholland, ...
Angewandte Chemie 118 (41), 7010-7013, 2006
315 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
275 2003 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
252 2004 The Molpro quantum chemistry package HJ Werner, PJ Knowles, FR Manby, JA Black, K Doll, A Heßelmann, ...
The Journal of Chemical Physics 152 (14), 144107, 2020
225 2020 Explicitly correlated coupled cluster methods with pair-specific geminals HJ Werner, G Knizia, FR Manby
Molecular Physics 109 (3), 407-417, 2011
197 2011 Machine-learning approach for one-and two-body corrections to density functional theory: Applications to molecular and condensed water AP Bartók, MJ Gillan, FR Manby, G Csányi
Physical Review B 88 (5), 054104, 2013
196 2013 The orbital-specific-virtual local coupled cluster singles and doubles method J Yang, GKL Chan, FR Manby, M Schütz, HJ Werner
The Journal of Chemical Physics 136 (14), 144105, 2012
186 2012 Local explicitly correlated second-order perturbation theory for the accurate treatment of large molecules TB Adler, HJ Werner, FR Manby
The Journal of chemical physics 130 (5), 054106, 2009
183 2009 Exact nonadditive kinetic potentials for embedded density functional theory JD Goodpaster, N Ananth, FR Manby, TF Miller III
The Journal of chemical physics 133 (8), 084103, 2010
182 2010 Fast local-MP2 method with density-fitting for crystals. I. Theory and algorithms L Maschio, D Usvyat, FR Manby, S Casassa, C Pisani, M Schütz
Physical Review B 76 (7), 075101, 2007
169 2007 Tensor factorizations of local second-order Møller–Plesset theory J Yang, Y Kurashige, FR Manby, GKL Chan
The Journal of Chemical Physics 134 (4), 044123, 2011
165 2011 Explicitly correlated second-order perturbation theory using density fitting and local approximations HJ Werner, FR Manby
The Journal of chemical physics 124 (5), 054114, 2006
154 2006 