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:
The effect of the truncation errors resulting from the numerical integration on the accuracy of the calculation results in the DV-Xα method is analyzed and it is shown that evaluating the overlap integrals analytically or adopting orthogonalized basis sets can reduce the errors on the density matrices to the second order. An approach to improve the calculation accuracy of the total energy is proposed based on the error analysis. The calculation results for several molecules are presented to demonstrate the conclusion. © 1994 John Wiley & Sons, Inc.
Additional Material:
8 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560490402
