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CNDO calculation of polarizabilities including polarization functions in the basis set
Author(s) -
Svendsen E. Nørby,
StroyerHansen T.
Publication year - 1978
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.560130209
Subject(s) - cndo/2 , basis set , polarization (electrochemistry) , basis (linear algebra) , perturbation (astronomy) , computational chemistry , perturbation theory (quantum mechanics) , polarizability , chemistry , molecule , atomic physics , physics , quantum mechanics , mathematics , geometry
Electric polarizabilities are calculated by solving the first‐ and second‐order perturbation equations through a variational procedure. Satisfactory numerical results are obtained for a number of molecules using the CNDO approximation with an extended basis set.