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Explicitly correlated configuration interaction studies using spherical Gaussians. I. Theoretical considerations
Author(s) -
Karunakaran K. M.,
Christoffersen Ralph E.
Publication year - 1982
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.560220102
Subject(s) - formalism (music) , gaussian , correlation , physics , statistical physics , matrix (chemical analysis) , configuration interaction , classical mechanics , mathematics , quantum mechanics , chemistry , geometry , molecule , art , musical , chromatography , visual arts
The formalism for a configuration interaction approach is presented, in which explicit introduction of interelectronic coordinates into individual configurations is accomplished through the use of spherical Gaussian correlation factors. Formulas for all required matrix elements over these configurations are derived, and a computationally convenient algorithm to evaluate the matrix elements is presented. In addition, analysis of the form of the correlation factor shows that both angular and radial correlation can be obtained using spherical Gaussian correlation factors.