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The variational subspace valence bond method.

Authors
  • Fletcher, Graham D
Type
Published Article
Journal
The Journal of Chemical Physics
Publisher
AIP Publishing
Publication Date
Apr 07, 2015
Volume
142
Issue
13
Pages
134112–134112
Identifiers
DOI: 10.1063/1.4916743
PMID: 25854233
Source
Medline
License
Unknown

Abstract

The variational subspace valence bond (VSVB) method based on overlapping orbitals is introduced. VSVB provides variational support against collapse for the optimization of overlapping linear combinations of atomic orbitals (OLCAOs) using modified orbital expansions, without recourse to orthogonalization. OLCAO have the advantage of being naturally localized, chemically intuitive (to individually model bonds and lone pairs, for example), and transferrable between different molecular systems. Such features are exploited to avoid key computational bottlenecks. Since the OLCAO can be doubly occupied, VSVB can access very large problems, and calculations on systems with several hundred atoms are presented.

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