期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 7, 期 12, 页码 3978-3982出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct200600p
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资金
- National Science Foundation [CHE-1011360]
- National Science Foundation CRIF [CHE-0946869]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [0946869] Funding Source: National Science Foundation
We propose a procedure denoted dispersion-weighted explicitly correlated coupled-cluster [DW-CCSD(T**)-F12] which mixes CCSD(T**)-F12a and CCSD(T**)-F12b so as to correct the small errors exhibited by each of the approximations in a small basis set, allowing for a black-box method that can provide high-quality interaction energies for a variety of nonbonded interactions. Relative to CCSD(T**)-F12a and CCSD(T**)-F12b, DW-CCSD(T**)-F12 reduces the mean absolute deviation by a factor of 2 and the maximum error by a factor of 3 (formic acid dimer) and 4 (stacked adenine-thymine) for the aug-cc-pVDZ basis set.
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