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New concepts in bonded functions theory. III. Orthogonalization problem
Author(s) -
Gołȩlbiewski A.,
Brocławik E.,
Witko M.
Publication year - 1989
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.560350307
Subject(s) - orthogonalization , transformation (genetics) , set (abstract data type) , symmetry (geometry) , orthogonality , matrix (chemical analysis) , transformation matrix , mathematics , wave function , computational chemistry , algebra over a field , pure mathematics , physics , algorithm , quantum mechanics , chemistry , computer science , geometry , biochemistry , kinematics , chromatography , gene , programming language
One of possible approaches to the CI method is based on Boys bonded functions which can be generated in a systematic way forming an independent set of high internal symmetry. The main disadvantage of bonded functions is their nonorthogonality. In this paper a scheme is proposed for passing to orthogonalized set of bonded functions together with the appropriate algorithm for the transformation of the energy matrix H . The orthogonalization matrices are shown to reflect high symmetry of the canonical set of bonded functions, and in what follows they can be defined by short vectors. Moreover, the orthogonalization transformation can be handled in a blockwise manner.