Premium
Algorithmic tools in the study of semiempirical potential surfaces
Author(s) -
Liotard Daniel A.
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560440505
Subject(s) - simulated annealing , quadratic equation , minification , potential energy , energy minimization , computer science , norm (philosophy) , mathematical optimization , mathematics , computational chemistry , statistical physics , physics , algorithm , chemistry , classical mechanics , geometry , political science , law
The most efficient optimization methods implemented in the semiempirical package AMPAC are presented. They concern the minimization of the energy or of the gradient norm by either pseudo‐Newton or quadratic procedures, the search for transition states, and the intrinsic reaction coordinate in conjunction with variational transition‐state theories. Nonlocal methods such as simulated annealing are also introduced. © 1992 John Wiley & Sons, Inc.