Journal article
Application of SCF perturbation theory to molecular calculations
Abstract
A method for solving Roothaan's molecular orbital equations by means of SCF perturbation theory is presented. An estimate of the accuracy of the third order expansion is made for the CNDO/2 approximation from a comparison of the results from direct calculations. It is found that the third order theory is sufficiently accurate for quantitative studies.
Authors
Santry DP
Journal
Theoretical Chemistry Accounts, Vol. 42, No. 1, pp. 67–75
Publisher
Springer Nature
Publication Date
March 1976
DOI
10.1007/bf00548291
ISSN
1432-881X