ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
A RHF energy minimization procedure based on the treatment outlined in Part I of this series of articles is presented. Test calculations performed on several closed- and open-shell systems show that the present procedure is definitely superior to the conventional SCF methods. In particular, the convergence of this procedure is ensured, the rate of convergency is high, and the computational cost of each cycle is low.
Additional Material:
5 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540040107
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