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Analytic first derivatives for explicitly correlated, multicenter, Gaussian geminals
Author(s) -
Gilmore D. W.,
Kozlowski P. M.,
Kinghorn D. B.,
Adamowicz L.
Publication year - 1997
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/(sici)1097-461x(1997)63:5<991::aid-qua8>3.0.co;2-r
Subject(s) - gaussian , statistical physics , hydrogen molecule , computational chemistry , chemistry , physics , mathematics , molecule , quantum mechanics
Variational calculations utilizing the analytic gradient of explicitly correlated Gaussian molecular integrals are presented for the ground state of the hydrogen molecule. Preliminary results serve to motivate the need for general formulas for analytic first derivatives of molecular integrals involving multicenter, explicitly correlated Gaussian geminals with respect to Gaussian exponents and coordinates of the orbital centers. Explicit formulas for analytic first derivatives of Gaussian functions containing correlation factors of the form exp(‐β r ij 2 ) are derived and discussed. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 991–999, 1997