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Modified one‐electron hamiltonian method in the MC SCF theory
Author(s) -
Kuprievich V. A.,
Klymenko V. E.
Publication year - 1977
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.560120209
Subject(s) - hessian matrix , hamiltonian (control theory) , convergence (economics) , wave function , gravitational singularity , ab initio , gradient descent , electron , basis (linear algebra) , computational chemistry , physics , mathematics , chemistry , quantum mechanics , computer science , geometry , mathematical optimization , machine learning , artificial neural network , economics , economic growth
For orbital optimization within the MC SCF theory a modification of the OEH method is proposed with the direction of descent determined according to the Fletcher–Reeves gradient method. The combined method developed on this basis ensures the convergence of the iterative process when the Hessian singularities occur. The convergence properties of the method proposed are studied by performing the ab initio water molecule calculations using two types of multiconfigurational wave functions.