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Fred Manby
Fred Manby
在 bristol.ac.uk 的电子邮件经过验证 - 首页
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引用次数
引用次数
年份
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
35802012
Molpro
HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ...
Version2012 1, 2010
8602010
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
8542003
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
8062020
Wiley Interdiscip
HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz
Rev.: Comput. Mol. Sci 2 (2), 242-253, 2012
6422012
General orbital invariant MP2-F12 theory
HJ Werner, TB Adler, FR Manby
The Journal of chemical physics 126 (16), 2007
5802007
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
4872006
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
4052012
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
4002012
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
3982010
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
3622004
Density fitting in second-order linear- Møller–Plesset perturbation theory
FR Manby
The Journal of chemical physics 119 (9), 4607-4613, 2003
3462003
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
3422015
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
3422006
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
2842003
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
2802002
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
2702004
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
2602006
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
2452020
Explicitly correlated coupled cluster methods with pair-specific geminals
HJ Werner, G Knizia, FR Manby
Molecular Physics 109 (3), 407-417, 2011
2342011
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