期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 34, 期 15, 页码 1311-1320出版社
WILEY
DOI: 10.1002/jcc.23256
关键词
local orbitals; HartreeFock; energy optimization; local minima; orbital starting guess
资金
- Lundbeck Foundation, the Danish Center for Scientific Computing (DCSC)
Using the three-level energy optimization procedure combined with a refined version of the least-change strategy for the orbitalswhere an explicit localization is performed at the valence basis levelit is shown how to more efficiently determine a set of local HartreeFock orbitals. Further, a corevalence separation of the least-change occupied orbital space is introduced. Numerical results comparing valence basis localized orbitals and canonical molecular orbitals as starting guesses for the full basis localization are presented. The results show that the localization of the occupied orbitals may be performed at a small computational cost if valence basis localized orbitals are used as a starting guess. For the unoccupied space, about half the number of iterations are required if valence localized orbitals are used as a starting guess compared to a canonical set of unoccupied HartreeFock orbitals. Different local minima may be obtained when different starting guesses are used. However, the different minima all correspond to orbitals with approximately the same locality. (c) 2013 Wiley Periodicals, Inc.
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