期刊
JOURNAL OF CHEMICAL PHYSICS
卷 141, 期 5, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4890002
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资金
- NSF CAREER award [CHE-0847295]
- NSF SI2-SSI award [ACI-1047696]
- NSF CRIF:MU award [CHE-0741927]
- Camille Dreyfus Teacher-Scholar Award
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [0847295] Funding Source: National Science Foundation
- Office of Advanced Cyberinfrastructure (OAC)
- Direct For Computer & Info Scie & Enginr [1047696] Funding Source: National Science Foundation
We 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. (C) 2014 AIP Publishing LLC.
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