ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
In this article, a modification of a procedure proposed by Zirrilli et al. for solving nonlinear equations is presented. The method permits the computation of minima and saddle points of energy functionals. The Müller-Brown test potential and the quantum chemical description of some proton transfer reactions are given as examples.
Additional Material:
10 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540090803
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