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
1980*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
1802*2012
A simple and efficient CCSD (T)-F12 approximation
TB Adler, G Knizia, HJ Werner
The Journal of chemical physics 127 (22), 221106, 2007
11442007
Simplified CCSD (T)-F12 methods: Theory and benchmarks
G Knizia, TB Adler, HJ Werner
The Journal of chemical physics 130 (5), 054104, 2009
11042009
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
2492013
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
2362009
Density matrix embedding: A simple alternative to dynamical mean-field theory
G Knizia, GKL Chan
Physical review letters 109 (18), 186404, 2012
2342012
Explicitly correlated RMP2 for high-spin open-shell reference states
G Knizia, HJ Werner
The Journal of chemical physics 128 (15), 154103, 2008
2252008
Explicitly correlated multireference configuration interaction: MRCI-F12
T Shiozaki, G Knizia, HJ Werner
The Journal of chemical physics 134 (3), 034113, 2011
1852011
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
1642009
Density matrix embedding: A strong-coupling quantum embedding theory
G Knizia, GKL Chan
Journal of chemical theory and computation 9 (3), 1428-1432, 2013
1622013
A new internally contracted multi-reference configuration interaction method
KR Shamasundar, G Knizia, HJ Werner
The Journal of chemical physics 135 (5), 054101, 2011
1582011
Explicitly correlated coupled cluster methods with pair-specific geminals
HJ Werner, G Knizia, FR Manby
Molecular Physics 109 (3), 407-417, 2011
1412011
Electron Flow in reaction mechanisms—revealed from first principles
G Knizia, JEMN Klein
Angewandte Chemie International Edition 54 (18), 5518-5522, 2015
962015
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
782015
A package of ab initio programs
HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ...
MOLPRO, version, 2006
702006
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
642017
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
562010
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
542013
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
53*2015
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Articles 1–20