Premium
On some ways of modifying semiempirical quantum chemical methods
Author(s) -
Zhidomirov G. M.,
Zhanpeisov N. U.,
Zilberberg I. L.,
Yudanov I. V.
Publication year - 1996
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/(sici)1097-461x(1996)58:2<175::aid-qua6>3.0.co;2-v
Subject(s) - orthogonalization , quantum chemical , hamiltonian (control theory) , chemistry , chemical bond , quantum chemistry , computational chemistry , quantum , core electron , quantum mechanics , atomic physics , electron , molecule , physics , mathematical optimization , supramolecular chemistry , mathematics , algorithm , computer science , organic chemistry
The problems of semiempirical quantum chemical calculations of (a) spin densities in paramagnetic organometallics, (b) hydrogen bonds, and (c) bond energies and the structure of transition‐metal compounds are discussed. Some modifications of the existing semiempirical quantum chemical method are presented. An extended NDDO approximation has been developed. This scheme includes explicit symmetric orthogonalization of the core Hamiltonian and the use of Hellmann's effective core potential for core‐electron interaction. © 1996 John Wiley & Sons, Inc.