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“Neglect of Diatomic Differential Overlap” in nonempirical quantum chemical orbital theories. V. A calculus of error concerning the justification of the neglect of diatomic differential overlap ( NDDO ) approximation
Author(s) -
Neymeyr Klaus
Publication year - 1995
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.560530512
Subject(s) - diatomic molecule , neglect , differential (mechanical device) , chemistry , quantum mechanics , physics , mathematics , molecule , psychology , thermodynamics , psychiatry
Several types of approximations have been used for the justification of the Neglect of Diatomic Differential Overlap ( NDDO ) in Part IV but control of the introduced error remains insufficient. Analytic formulas describing the induced error for all types of approximations are given. Numerically lower bounds for these errors can be derived from the discussion on diatomic molecules. Far‐reaching consequences on the applicability of NDDO will be discussed. © 1995 John Wiley & Sons, Inc.