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Direct energy minimization of self‐consistent electron pair by an orthogonal transformation of the basis
Author(s) -
Fantucci Piercarlo,
Polezzo Stefano,
Trombetta Laura
Publication year - 1981
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.560190402
Subject(s) - singular value decomposition , basis (linear algebra) , minification , matrix (chemical analysis) , convergence (economics) , transformation (genetics) , orthogonal matrix , mathematics , transformation matrix , energy minimization , mathematical analysis , computational chemistry , orthogonal basis , physics , quantum mechanics , chemistry , algorithm , geometry , mathematical optimization , economics , gene , economic growth , biochemistry , kinematics , chromatography
In the frame of direct minimization of MC–SCF energy by an orthogonal transformation of the basis, a new procedure for iteratively solving the orbital equations is presented, in which the orthogonal matrix is calculated by the singular value and vector decomposition of a nonsymmetric matrix. The procedure is applied to the self‐consistent electron pair theory and tested on LiH molecule. Convergence rate and numerical stability are found to be satisfactory.