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
23632012
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
2296*2012
A simple and efficient CCSD (T)-F12 approximation
TB Adler, G Knizia, HJ Werner
The Journal of chemical physics 127 (22), 221106, 2007
13952007
Simplified CCSD (T)-F12 methods: Theory and benchmarks
G Knizia, TB Adler, HJ Werner
The Journal of chemical physics 130 (5), 054104, 2009
13232009
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
4202013
Density matrix embedding: A simple alternative to dynamical mean-field theory
G Knizia, GKL Chan
Physical review letters 109 (18), 186404, 2012
3302012
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), 194105, 2009
2672009
Explicitly correlated RMP2 for high-spin open-shell reference states
G Knizia, HJ Werner
The Journal of chemical physics 128 (15), 154103, 2008
2472008
Explicitly correlated multireference configuration interaction: MRCI-F12
T Shiozaki, G Knizia, HJ Werner
The Journal of chemical physics 134 (3), 034113, 2011
2252011
Density matrix embedding: A strong-coupling quantum embedding theory
G Knizia, GKL Chan
Journal of chemical theory and computation 9 (3), 1428-1432, 2013
2182013
A new internally contracted multi-reference configuration interaction method
KR Shamasundar, G Knizia, HJ Werner
The Journal of chemical physics 135 (5), 054101, 2011
2182011
Explicitly correlated coupled cluster methods with pair-specific geminals
HJ Werner, G Knizia, FR Manby
Molecular Physics 109 (3), 407-417, 2011
1772011
Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory
G Rauhut, G Knizia, HJ Werner
The Journal of chemical physics 130 (5), 054105, 2009
1762009
Electron flow in reaction mechanisms—revealed from first principles
G Knizia, JEMN Klein
Angewandte Chemie International Edition 54 (18), 5518-5522, 2015
1732015
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
1152015
A package of ab initio programs
HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ...
MOLPRO, version, 2006
1012006
MOLPRO, version 2015.1, a package of ab initio programs, 2015
HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ...
University of Cardiff Chemistry Consultants (UC3): Cardiff, 2017
932017
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
832017
The stabilizing effects in gold carbene complexes
L Nunes dos Santos Comprido, JEMN Klein, G Knizia, J Kaestner, ...
Angewandte Chemie International Edition 54 (35), 10336-10340, 2015
81*2015
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), 104104, 2013
752013
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Artiklar 1–20