Gerald Knizia
TitleCited byYear
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
1912*2012
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
1622*2012
A simple and efficient CCSD (T)-F12 approximation
TB Adler, G Knizia, HJ Werner
The Journal of chemical physics 127 (22), 221106, 2007
10782007
Simplified CCSD (T)-F12 methods: Theory and benchmarks
G Knizia, TB Adler, HJ Werner
The Journal of Chemical Physics 130 (5), 054104, 2009
10332009
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
2252009
Explicitly correlated RMP2 for high-spin open-shell reference states
G Knizia, HJ Werner
The Journal of chemical physics 128 (15), 154103, 2008
2182008
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
2072013
Density matrix embedding: A simple alternative to dynamical mean-field theory
G Knizia, GKL Chan
Physical review letters 109 (18), 186404, 2012
2022012
Explicitly correlated multireference configuration interaction: MRCI-F12
T Shiozaki, G Knizia, HJ Werner
The Journal of chemical physics 134 (3), 034113, 2011
1752011
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
1532009
A new internally contracted multi-reference configuration interaction method
KR Shamasundar, G Knizia, HJ Werner
The Journal of chemical physics 135 (5), 054101, 2011
1462011
Density matrix embedding: A strong-coupling quantum embedding theory
G Knizia, GKL Chan
Journal of chemical theory and computation 9 (3), 1428-1432, 2013
1412013
Explicitly correlated coupled cluster methods with pair-specific geminals
HJ Werner, G Knizia, FR Manby
Molecular Physics 109 (3), 407-417, 2011
1332011
Electron Flow in Reaction Mechanisms—Revealed from First Principles
G Knizia, JEMN Klein
Angewandte Chemie International Edition 54 (18), 5518-5522, 2015
832015
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
752015
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
572017
Benchmark Studies for Explicitly Correlated Perturbation-and Coupled Cluster Theories
HJ Werner, G Knizia, TB Adler, O Marchetti
Zeitschrift fur Physikalische Chemie 224 (3), 493, 2010
552010
The stabilizing effects in gold carbene complexes
L Nunes dos Santos Comprido, JEMN Klein, G Knizia, J Kästner, ...
Angewandte Chemie International Edition 54 (35), 10336-10340, 2015
49*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
412013
The Electronic Ground State of [Fe (CO) 3 (NO)]−: A Spectroscopic and Theoretical Study
JEMN Klein, B Miehlich, MS Holzwarth, M Bauer, M Milek, ...
Angewandte Chemie International Edition 53 (7), 1790-1794, 2014
382014
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Articles 1–20