Graphical representation of a new algorithm for nonorthogonalab initio valence bond calculations |
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Authors: | Jiabo Li |
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Affiliation: | (1) Department of Theoretical Chemistry, University of Erlangen-Nürnberg, Egerlandstrasse 3, D-91058 Erlangen, Germany;(2) Present address: Chemistry Department of Xiamen University, 361005 Xiamen, Fujian, P.R. China |
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Abstract: | A pictorial representation of the algorithm using successive expansion method for the nonorthogonal VB calculations is given. With the help of this representation and the graph analysis, the efficiency of this algorithm is improved and theN! problem is reduced by a factor of about (N!)1/2. Anab initio VB program for valence bond self-consistent-field (VBSCF) calculations has been implemented based on this algorithm. Some VBSCF calculations have been performed for systems of up to 14 electrons. The statistics of the CPU time of the calculations indicate that this new group-theoretical approach is quite practical. |
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Keywords: | VB method N! problem Group-theoretical approach VBSCF calculations |
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