ISSN:
0040-5744
Keywords:
Key words: CASVB
;
CASSCF
;
VB
;
Symmetry adaptation
;
Spin-coupled
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract. We present practical approaches for symmetry-adapting valence bond wave functions, with emphasis on the CASVB method. Significant savings in the computational effort become available, both in relation to the application of the Hamiltonian operator and to the reduced number of variational parameters. Results are presented for modern VB representations of CASSCF descriptions of benzene and diborane.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s002140050189
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