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Get Free AccessWe present a production implementation of reduced-scaling explicitly correlated (F12) coupled-cluster singles and doubles (CCSD) method based on pair-natural orbitals (PNOs). A key feature is the reformulation of the explicitly correlated terms using geminal-spanning orbitals that greatly reduce the truncation errors of the F12 contribution. For the standard S66 benchmark of weak intermolecular interactions, the cc-pVDZ-F12 PNO CCSD F12 interaction energies reproduce the complete basis set CCSD limit with mean absolute error <0.1 kcal/mol, and at a greatly reduced cost compared to the conventional CCSD F12.
Fabijan Pavošević, Frank Neese, Edward F. Valeev (2014). Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simple. The Journal of Chemical Physics, 141(5), DOI: 10.1063/1.4890002.
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Type
Article
Year
2014
Authors
3
Datasets
0
Total Files
0
Language
English
Journal
The Journal of Chemical Physics
DOI
10.1063/1.4890002
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