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Gerald Knizia
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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
35662012
Molpro 2012.1, a package of ab initio programs, 2012, see http://www.molpro.net
HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ...
www.molpro.net, 2012
2215*2012
A simple and efficient CCSD (T)-F12 approximation
TB Adler, G Knizia, HJ Werner
The Journal of chemical physics 127 (22), 2007
18832007
Simplified CCSD (T)-F12 methods: Theory and benchmarks
G Knizia, TB Adler, HJ Werner
The Journal of chemical physics 130 (5), 2009
18792009
Intrinsic atomic orbitals: An unbiased bridge between quantum theory and chemical concepts
G Knizia
Journal of chemical theory and computation 9 (11), 4834-4843, 2013
8572013
Density matrix embedding: A simple alternative to dynamical mean-field theory
G Knizia, GKL Chan
Physical review letters 109 (18), 186404, 2012
5142012
Electron flow in reaction mechanisms—Revealed from first principles
G Knizia, JEMN Klein
Angewandte Chemie International Edition 54 (18), 5518-5522, 2015
3562015
Density matrix embedding: A strong-coupling quantum embedding theory
G Knizia, GKL Chan
Journal of chemical theory and computation 9 (3), 1428-1432, 2013
3342013
A new internally contracted multi-reference configuration interaction method
KR Shamasundar, G Knizia, HJ Werner
The Journal of chemical physics 135 (5), 2011
3202011
Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets
JG Hill, KA Peterson, G Knizia, HJ Werner
The Journal of chemical physics 131 (19), 2009
3202009
Explicitly correlated multireference configuration interaction: MRCI-F12
T Shiozaki, G Knizia, HJ Werner
The Journal of chemical physics 134 (3), 2011
2942011
Explicitly correlated RMP2 for high-spin open-shell reference states
G Knizia, HJ Werner
The Journal of chemical physics 128 (15), 2008
2882008
Explicitly correlated coupled cluster methods with pair-specific geminals
HJ Werner, G Knizia, FR Manby
Molecular Physics 109 (3), 407-417, 2011
2322011
Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory
G Rauhut, G Knizia, HJ Werner
The Journal of chemical physics 130 (5), 2009
2012009
Automated construction of molecular active spaces from atomic valence orbitals
ER Sayfutyarova, Q Sun, GKL Chan, G Knizia
Journal of chemical theory and computation 13 (9), 4063-4078, 2017
1672017
MOLPRO, version 2010.1, a package of ab initio programs, 2010
HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ...
See http://www. molpro. net, 2010
1672010
Scalable electron correlation methods I.: PNO-LMP2 with linear scaling in the molecular size and near-inverse-linear scaling in the number of processors
HJ Werner, G Knizia, C Krause, M Schwilk, M Dornbach
Journal of Chemical Theory and Computation 11 (2), 484-507, 2015
1482015
MOLPRO, version 2015.1, a package of ab initio programs, 2015
HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ...
See http://www. molpro. net, 2017
1382017
Analytical energy gradients for second-order multireference perturbation theory using density fitting
W Győrffy, T Shiozaki, G Knizia, HJ Werner
The Journal of Chemical Physics 138 (10), 2013
1162013
MOLPRO, version 2019.2, a package of ab initio programs
HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ...
Cardiff, UK, 2019
1042019
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