Premium
Geometry optimization in semiempirical SCF‐MO‐CI calculations
Author(s) -
Pötter T.,
Klessinger M.
Publication year - 1991
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/jcc.540120204
Subject(s) - hessian matrix , convergence (economics) , mathematics , geometry , computer science , mathematical optimization , economic growth , economics
It is shown that up to 50% of the computer time needed for geometry optimization on the (semiempirical) CI level by means of gradients calculated as finite differences can be saved by using “corrected noncentral gradients” in combination with a judiciously chosen first estimate of the Hessian in order to assure fast convergence of the procedure.