Nonorthogonal weights of modern VB wavefunctions. Implementation and applications within CASVB

DOI10.1023/A:1019100703879MaRDI QIDQ1126933zbMATH OpenFDO

Authors Thorstein Thorsteinsson, David L. Cooper

Publication date 10 April 2000

Published in Journal of Mathematical Chemistry (Search for Journal in Brave)

zbMATH Keywords

complete active space self-consistent fieldcomplete active space valence bondvalence bond wavefunctions

Mathematics Subject Classification ID

Chemistry (92E99) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

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Cites work

• Localized Atomic and Molecular Orbitals
• The electronic structure of conjugated systems. VI

Cited in

(2)

• A first-prototype multi-determinant X-ray constrained wavefunction approach: the X-ray constrained extremely localized molecular orbital-valence bond method
• Modern \textit{ab initio} valence Bond methods

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