期刊
JOURNAL OF CHEMICAL PHYSICS
卷 145, 期 7, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4960655
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资金
- Royal Society
Brueckner orbitals are the optimal orbitals for use in F12 explicitly correlated coupled-cluster (CC) treatments. A novel approach, Brueckner coupled-cluster doubles with perturbative triples BCCD(T)((F12*)) is presented that avoids the expensive re-evaluation of F12 integrals throughout the orbital optimisation and includes a newly derived basis set correction to the Brueckner reference energy. The generalisation of F12 theory to arbitrary non-Hartree-Fock references and to Fock operators that include scalar relativistic effects is also presented. The performance of the new Brueckner F12 method is assessed for a test set of 50 open-and closed-shell reactions and for the ionisation potentials and electron affinities (EAs) of the first-row transition metal atoms. Benchmark basis set limit coupled-cluster singles, doubles and perturbative triples (CCSD(T)) and BCCD(T) values are reported for all energies in the test sets. BCCD(T)((F12*)) performs systematically better than CCSD(T)(F12*) for electron affinities where orbital relaxation effects are significant. Published by AIP Publishing.
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