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Modified Gaussian functions and their use in quantum chemistry. I. Integrals
Author(s) -
Gołlebiewski A.,
Mrozek J.
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.560070315
Subject(s) - gaussian , gaussian function , function (biology) , gaussian integral , exponent , mathematical physics , physics , kinetic energy , mathematical analysis , quantum mechanics , mathematics , chemistry , linguistics , philosophy , evolutionary biology , biology
A modified Gaussian function g ( u , v , w , a , R ) = consts ( a , R ) is considered where l = u + v + w , s ( a , R ) is a 1 s ‐type Gaussian function centered at R , a is the coefficient in the exponent of the 1 s Gaussian function and X , Y , Z are components of R . General formulae are derived for overlap integrals, kinetic energy integrals, nuclear attraction integrals, and electron repulsion integrals, valid for any l . The formulae are much simpler than those derived by Huzinaga for Cartesian Gaussian functions.