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A modified PCILO framework using the CNDO /Boyd–Whitehead parametrization
Author(s) -
Lochmann R.,
Weller Th.,
Köhler H.J.
Publication year - 1984
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.560250610
Subject(s) - cndo/2 , parametrization (atmospheric modeling) , chemistry , computational chemistry , physics , molecule , quantum mechanics , organic chemistry , radiative transfer
The CNDO / BW modification of the CNDO /2 approximation was used within the PCILO framework. It was shown on some significant examples that all the good results of the original PCILO ‐ CNDO /2 method can be reproduced by the modified version PCILO ‐ CNDO / BW at least. Thus, preserving the quality of its results a computer‐expense‐reduced PCILO method is proposed for calculations on large molecular systems.