期刊
JOURNAL OF CHEMICAL PHYSICS
卷 130, 期 24, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3160675
关键词
coupled cluster calculations; molecule-molecule reactions; organic compounds; reaction kinetics theory
资金
- Deutsche Forschungsgemeinschaft
- Fonds der Chemischen Industrie
We propose an explicitly correlated local LCCSD-F12 method in which the basis set incompleteness error as well as the error caused by truncating the virtual orbital space to pair-specific local domains are strongly reduced. This is made possible by including explicitly correlated terms that are orthogonalized only to the pair-specific configuration space. Thus, the contributions of excitations outside the domains are implicitly accounted for by the explicitly correlated terms. It is demonstrated for a set of 54 reactions that the reaction energies computed with the new LCCSD-F12 method and triple-zeta basis sets deviate by at most 2.5 kJ/mol from conventional CCSD complete basis set results (RMS: 0.6 kJ/mol). The local approximations should make it possible to achieve linear scaling of the computational cost with molecular size.
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