ISSN:
1432-2234
Keywords:
Valence bond theory
;
Biorthogonal representation
;
Orbital optimization
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary A valence bond approach based on nonorthogonal orbitals in a biorthogonal representation is presented. While the scheme suffers from the lack of a variational bound on the energy functional, it is shown that with a suitable optimization of the orbitals reliable molecular wavefunctions can be obtained. A review of the background theory is given emphasizing the similarity of this approach to the familiar spin-free unitary group formulation of quantum chemistry. The details of the computer implementation are discussed and the method is illustrated with model calculations on HF, H2O and F2O2.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01113060
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