ISSN:
1572-8897
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
,
Mathematics
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1023/A:1019100703879