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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
34402012
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
2837*2012
A simple and efficient CCSD (T)-F12 approximation
TB Adler, G Knizia, HJ Werner
The Journal of chemical physics 127 (22), 2007
18272007
Simplified CCSD (T)-F12 methods: Theory and benchmarks
G Knizia, TB Adler, HJ Werner
The Journal of chemical physics 130 (5), 2009
18102009
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
7882013
Density matrix embedding: A simple alternative to dynamical mean-field theory
G Knizia, GKL Chan
Physical review letters 109 (18), 186404, 2012
4882012
Electron flow in reaction mechanisms—revealed from first principles
G Knizia, JEMN Klein
Angewandte Chemie International Edition 54 (18), 5518-5522, 2015
3272015
Density matrix embedding: A strong-coupling quantum embedding theory
G Knizia, GKL Chan
Journal of chemical theory and computation 9 (3), 1428-1432, 2013
3192013
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
3152009
A new internally contracted multi-reference configuration interaction method
KR Shamasundar, G Knizia, HJ Werner
The Journal of chemical physics 135 (5), 2011
3142011
Explicitly correlated multireference configuration interaction: MRCI-F12
T Shiozaki, G Knizia, HJ Werner
The Journal of chemical physics 134 (3), 2011
2862011
Explicitly correlated RMP2 for high-spin open-shell reference states
G Knizia, HJ Werner
The Journal of chemical physics 128 (15), 2008
2822008
Explicitly correlated coupled cluster methods with pair-specific geminals
HJ Werner, G Knizia, FR Manby
Molecular Physics 109 (3), 407-417, 2011
2272011
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
2052009
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
1622010
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
1522017
MOLPRO, version 2015.1, a package of ab initio programs, 2015
HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ...
Google Scholar There is no corresponding record for this reference, 2017
1372017
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
1352015
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
1122013
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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