| 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 | 3511 | 2012 |
| 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 | 2195* | 2012 |
| A simple and efficient CCSD (T)-F12 approximation TB Adler, G Knizia, HJ Werner The Journal of chemical physics 127 (22), 2007 | 1851 | 2007 |
| Simplified CCSD (T)-F12 methods: Theory and benchmarks G Knizia, TB Adler, HJ Werner The Journal of chemical physics 130 (5), 2009 | 1847 | 2009 |
| 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 | 823 | 2013 |
| Density matrix embedding: A simple alternative to dynamical mean-field theory G Knizia, GKL Chan Physical review letters 109 (18), 186404, 2012 | 505 | 2012 |
| Electron flow in reaction mechanisms—Revealed from first principles G Knizia, JEMN Klein Angewandte Chemie International Edition 54 (18), 5518-5522, 2015 | 343 | 2015 |
| Density matrix embedding: A strong-coupling quantum embedding theory G Knizia, GKL Chan Journal of chemical theory and computation 9 (3), 1428-1432, 2013 | 331 | 2013 |
| A new internally contracted multi-reference configuration interaction method KR Shamasundar, G Knizia, HJ Werner The Journal of chemical physics 135 (5), 2011 | 316 | 2011 |
| 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 | 316 | 2009 |
| Explicitly correlated multireference configuration interaction: MRCI-F12 T Shiozaki, G Knizia, HJ Werner The Journal of chemical physics 134 (3), 2011 | 292 | 2011 |
| Explicitly correlated RMP2 for high-spin open-shell reference states G Knizia, HJ Werner The Journal of chemical physics 128 (15), 2008 | 285 | 2008 |
| Explicitly correlated coupled cluster methods with pair-specific geminals HJ Werner, G Knizia, FR Manby Molecular Physics 109 (3), 407-417, 2011 | 231 | 2011 |
| 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 | 200 | 2009 |
| 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 | 163 | 2010 |
| 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 | 155 | 2017 |
| 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 | 144 | 2015 |
| 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 | 138 | 2017 |
| Analytical energy gradients for second-order multireference perturbation theory using density fitting W Gyõrffy, T Shiozaki, G Knizia, HJ Werner The Journal of Chemical Physics 138 (10), 2013 | 114 | 2013 |
| 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 | 104 | 2019 |
Johannes E. M. N. KleinUniversity of GroningenVerified email at rug.nl
