Fred Manby
Fred Manby
Verifierad e-postadress på bristol.ac.uk - Startsida
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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
23352012
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
7352003
General orbital invariant MP2-F12 theory
HJ Werner, TB Adler, FR Manby
The Journal of chemical physics 126 (16), 164102, 2007
4842007
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
4412006
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
3322012
Density fitting in second-order linear- Møller–Plesset perturbation theory
FR Manby
The Journal of chemical physics 119 (9), 4607-4613, 2003
3192003
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
3032004
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
3012006
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
2652012
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
2602003
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
2492004
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
1802009
Explicitly correlated coupled cluster methods with pair-specific geminals
HJ Werner, G Knizia, FR Manby
Molecular Physics 109 (3), 407-417, 2011
1752011
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
1682010
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
1672013
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
1662012
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
1652007
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
1532006
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
1492011
An explicitly correlated second order Møller-Plesset theory using a frozen Gaussian geminal
AJ May, FR Manby
The Journal of chemical physics 121 (10), 4479-4485, 2004
1482004
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Artiklar 1–20