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A method of calculation of the matrix elements between the spin‐projected nonorthogonal Slater determinants
Author(s) -
Igawa Akira
Publication year - 1995
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.560540406
Subject(s) - spin (aerodynamics) , transformation (genetics) , slater determinant , matrix (chemical analysis) , rotation (mathematics) , element (criminal law) , inverse , physics , matrix element , spin states , quantum mechanics , statistical physics , computational chemistry , mathematics , chemistry , atomic physics , geometry , atomic orbital , biochemistry , chromatography , particle physics , political science , electron , law , gene , thermodynamics
In the resonating Hartree–Fock calculation, we have to calculate the matrix element between spin‐projected nonorthogonal Slater determinants (S dets). The matrix element between coherently spin‐rotated S dets are given by a linear transformation of the spin‐projected ones. Using the inverse transformation, we get the projected matrix elements from the coherently spin‐rotated ones. By appropriately choosing the angles of the spin rotation, the required computational time is considerably reduced. © 1995 John Wiley & Sons, Inc.