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Projection between basis sets: A means of defining the electronic structure of functional subunits
Author(s) -
Fink William H.
Publication year - 1973
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.560070602
Subject(s) - orthonormal basis , representation (politics) , basis (linear algebra) , wave function , projection (relational algebra) , electronic structure , basis set , basis function , computational chemistry , orthonormality , atomic orbital , set (abstract data type) , slater determinant , chemistry , physics , computer science , density functional theory , mathematics , quantum mechanics , algorithm , geometry , electron , politics , political science , law , programming language
The general problem of the transfer of the representation of a set of orthonormal functions from one basis to a different, nonequivalent one is considered and specialized to a matrix formulation convenient for use in molecular electronic structure calculations. A procedure is suggested for treating problems where the transfer of representation breaks into a subset of most interest and one of less interest as for example the occupied and virtual orbitals of a Hartree‐Fock SCF calculation. These techniques are then applied to obtain a representation of a methyl group from an SCF wave function for methane.