ISSN:
0020-7608
Schlagwort(e):
CASVB
;
modern VB
;
nonorthogonal orbital optimization
;
multiconfiguration spin-coupled
;
CASSCF
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
We outline the CASVB strategy, which may be used either to generate very compact modern valence bond representations of CASSCF wave functions or to optimize general types of modern VB wave function. A simple algorithm is presented for the elimination of redundant or constrained parameters from the appropriate second-order optimization problems. Selected results for three systems - benzene, the allyl radical, and LiH - are used to illustrate various ways in which CASVB procedures can be used to perform fully variational optimizations of nonorthogonal orbitals and structure coefficients in modern VB wave functions. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65: 439-451, 1997
Zusätzliches Material:
2 Ill.
Materialart:
Digitale Medien
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