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Matrix elements for spin‐adapted configurations
Author(s) -
Davidson Ernest R.
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.560080109
Subject(s) - orthonormal basis , matrix (chemical analysis) , spin (aerodynamics) , set (abstract data type) , coupling (piping) , orthonormality , physics , quantum mechanics , statistical physics , chemistry , computer science , materials science , thermodynamics , chromatography , programming language , metallurgy
It is shown that the turn‐over rule which is used to simplify matrix elements between spin‐projected Slater determinants may also be used to simplify formation of matrix elements between any orthonormal set of spin‐coupled Slater determinants. The coefficients for the spin‐coupling may then be chosen freely to reduce the number of important configurations in the secular equation.