A modified  PCILO  framework using the  CNDO /Boyd–Whitehead parametrization | Zendy

Lochmann R. | Zendy; Weller Th. | Zendy; Köhler H.J. | Zendy

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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.

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