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Full Paper
Local hartree–fock orbitals using a three-level optimization strategy for the energy
Article first published online: 1 MAR 2013
DOI: 10.1002/jcc.23256
Copyright © 2013 Wiley Periodicals, Inc.
Additional Information
How to Cite
Høyvik, I.-M., Jansik, B., Kristensen, K. and Jørgensen, P. (2013), Local hartree–fock orbitals using a three-level optimization strategy for the energy. J. Comput. Chem., 34: 1311–1320. doi: 10.1002/jcc.23256
Publication History
- Issue published online: 25 APR 2013
- Article first published online: 1 MAR 2013
- Manuscript Accepted: 3 FEB 2013
- Manuscript Revised: 31 JAN 2013
- Manuscript Received: 13 DEC 2012
Funded by
- European Research Council under the European Union's Seventh Framework Programme (FP/2007-2013). Grant Number: n.291371
- Lundbeck Foundation, the Danish Center for Scientific Computing (DCSC)
- Abstract
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Keywords:
- local orbitals;
- Hartree–Fock;
- energy optimization;
- local minima;
- orbital starting guess
Abstract
Using the three-level energy optimization procedure combined with a refined version of the least-change strategy for the orbitals—where an explicit localization is performed at the valence basis level—it is shown how to more efficiently determine a set of local Hartree–Fock orbitals. Further, a core–valence 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 Hartree–Fock 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. © 2013 Wiley Periodicals, Inc.