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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.