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Digitale Medien

Nonorthogonal weights of modern VB wavefunctions. Implementation and applications within CASVB (1998)

Thorsteinsson, Thorstein ; Cooper, David L.

Springer

Journal of mathematical chemistry 23 (1998), S. 105-106

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Details

ISSN: 1572-8897

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie , Mathematik

Notizen: Abstract The CASVB approach is a recent development in modern valence bond theory which aims to provide easily visualized, highly accurate representations of very general types of CASSCF wavefunctions. Fully variational optimization may also be performed for quite general types of modern valence bond wavefunction. Numerous definitions of nonorthogonal weights are used to investigate the role of contributions from various types of ‘ionic’ configurations, taking hexatriene and N2S2 as illustrative examples.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1023/A:1019100703879

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