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Direct optimization of nonlinear parameters
Author(s) -
Weltin E. E.
Publication year - 2009
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.560090842
Subject(s) - gradient descent , method of steepest descent , atomic orbital , descent (aeronautics) , nonlinear system , energy (signal processing) , optimization algorithm , total energy , physics , mathematics , computational chemistry , chemistry , quantum mechanics , mathematical optimization , computer science , psychology , machine learning , meteorology , artificial neural network , displacement (psychology) , psychotherapist , electron
Non‐linear parameters in orbitals are optimized by a search for a minimum on the total energy versus parameter surface. In a nonorthogonal CI these parameters are independent. The partial derivatives of the energy are then evaluated analytically and used in a simultaneous variation of all parameters in the direction of steepest descent. Some results for atomic wave functions with real s and p STOS are presented.