期刊
MOLECULAR PHYSICS
卷 108, 期 3-4, 页码 243-248出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970903313675
关键词
ab initio; coupled cluster; increments
Local-correlation incremental expansions have been used for the evaluation of high-order coupled-cluster corrections to atomization energies, in exploratory calculations for small molecules. Expansion up to (at least) three-body terms seems to be necessary in terms of localized orbitals, within the occupied space, whereas truncation after two-body inter-atomic terms appears to be sufficient in the virtual space.
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