ISSN:
1432-2234
Keywords:
Valence bond theory
;
Biorthogonal representation
;
Dynamic correlation
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary The use of biorthogonal valence bond reference functions in evaluating the correlation energy is investigated. Since the method is not variationally bound some care must be taken in defining the reference state to ensure that the variational bound is not violated, some discussion is given to this matter. The procedure adopted here is a matrix element driven configuration interaction scheme. To reduce the computational labour involved, a configuration selection criterion is introduced. The method is tested through its application to the symmetric stretching of HF, H2O, (2 B 1) NH2 and the singlet-triplet gap in CH2. Comparison is made with other methods, including full CI. The results show that the current method is quite promising.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01113433
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