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Ab initio geometry optimization for large molecules
Author(s) -
Eckert Frank,
Pulay Peter,
Werner HansJoachim
Publication year - 1997
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(199709)18:12<1473::aid-jcc5>3.0.co;2-g
Subject(s) - hessian matrix , curvilinear coordinates , computer science , energy minimization , broyden–fletcher–goldfarb–shanno algorithm , algorithm , geometry , mathematical optimization , mathematics , computational chemistry , chemistry , computer network , asynchronous communication
Various geometry optimization techniques are systematically investigated. The rational function (RF) and direct inversion in the iterative subspace (DIIS) methods are compared and optimized for the purpose of geometry optimization. Various step restriction and line search procedures are tested. The model Hessian recently proposed by Lindh et al. has been used in conjunction with different Hessian update procedures. Optimization for over 30 molecules have been performed in Z‐matrix coordinates, local normal coordinates, and curvilinear natural internal coordinates, using the same approximations for the Hessian in all cases. The most effective and stable procedure for optimization of equilibrium structures was found to be the DIIS minimization in natural internal coordinates using the BFGS update of the model Hessian. Our method shows faster overall convergence than all previously published methods for the same test suite of molecules. © 1997 John Wiley & Sons, Inc. J Comput Chem 18 : 1473–1483, 1997