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Analysis of the convergence of the general coupling operator method for one-configuration-type wave functions

โœ Scribed by Bofill, Josep Maria; Bono, Hugo; Rubio, Jaime

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
166 KB
Volume
19
Category
Article
ISSN
0192-8651

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โœฆ Synopsis

We comment on the convergence of the general coupling operator for all types of one-configuration or multiconfigurational wave functions that still preserve the one-configuration structure for the energy expression. The choice on the best arbitrary real and antisymmetric parameters inherent in the coupling operator methodology is discussed, giving a theoretical reason. Another type of coupling operator is defined, presented, and analyzed. Finally, we give some numerical examples related to the low-lying electronic states of a cluster model for K NiF solid.

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