Configuration interaction studies using biorthogonal approach to  VB  basis | Zendy

Kadolkar C. | Zendy; Sarma C. R. | Zendy; Rettrup S. | Zendy

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Configuration interaction studies using biorthogonal approach to VB basis

Author(s) -

Kadolkar C.,

Sarma C. R.,

Rettrup S.

Publication year - 1995

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.560530205

Subject(s) - biorthogonal system , valence (chemistry) , basis (linear algebra) , configuration interaction , valence bond theory , atomic orbital , full configuration interaction , computational chemistry , chemistry , computer science , molecule , physics , mathematics , quantum mechanics , geometry , artificial intelligence , wavelet transform , wavelet , electron

In the present article, we have attempted a systematic procedure for use of biorthogonal techniques to the configuration interaction studies in molecules using nonorthogonal valence bond ( VB ) orbitals. The procedure developed is integral‐driven and a program based on this has been developed. Test runs of the program have been carried out in case of full and truncated configuration spaces. © 1995 John Wiley & Sons, Inc.

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