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Consistent parametrization of semiempirical MO methods
Author(s) -
Jug Karl,
Krack Matthias
Publication year - 1992
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.560440410
Subject(s) - parametrization (atmospheric modeling) , consistency (knowledge bases) , computational chemistry , molecule , atom (system on chip) , chemistry , physics , statistical physics , quantum mechanics , mathematics , computer science , geometry , embedded system , radiative transfer
The parametrization of semiempirical molecular orbital methods is reviewed. The parametrization procedures are classified in three categories. The newly proposed category of consistency of parameters in a row of elements is applied in SINDO 1 to the Si atom. The calculations on test molecules and silicon clusters demonstrate that significant improvements in accuracy can be obtained in this way. © 1992 John Wiley & Sons, Inc.