ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Additional Material:
4 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560530512