ISSN:
0040-5744
Keywords:
Key words: CASSCF
;
VB
;
Orbital optimization
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary. It is demonstrated how exact transformations of full CI spaces may be carried out for general, non-unitary orbital transformations, and a detailed description of an efficient implementation of this scheme is presented for Slater determinants. It is then shown how this technology may be employed in the optimization of general VB wave functions with respect to both orbital and structure coefficients. This may be done in a straightforward manner, incorporating first and second derivatives of the variational parameters.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00186445
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