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Dual‐basis orthonormality‐constrained variation method
Author(s) -
Narita Susumu,
I'haya Y. J.
Publication year - 1974
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.560080511
Subject(s) - orthonormality , orthonormal basis , basis (linear algebra) , variation (astronomy) , dual (grammatical number) , operator (biology) , set (abstract data type) , coupling (piping) , extension (predicate logic) , mathematics , computer science , physics , engineering , chemistry , quantum mechanics , geometry , mechanical engineering , art , biochemistry , literature , repressor , astrophysics , transcription factor , gene , programming language
The method of orthonormality‐constrained variation is extended using a dual‐basis set instead of a single orthonormal basis. The complete and the partial variation methods are discussed and applied to electronic systems. It is found that the present formulation leads to the most general equation in the coupling operator method.