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Evaluation of screened nuclear attraction and electron repulsion molecular integrals over Gaussian basis functions
Author(s) -
Ugalde J. M.,
Sarasola C.
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)62:3<273::aid-qua5>3.0.co;2-t
Subject(s) - yukawa potential , basis (linear algebra) , gaussian , virial coefficient , coulomb , basis function , electron , statistical physics , attraction , virial theorem , physics , quantum mechanics , classical mechanics , mathematics , geometry , linguistics , philosophy , galaxy
Analytical solutions to the Yukawa‐like screened Coulomb nuclear attraction and electron repulsion molecular basic integrals, as well as to the basic integrals required to compute the virial coefficient, over Gaussian basis functions, are derived and cast into a practical closed form, suitable to interface with modern codes for the calculation of molecular electronic structure. © 1997 John Wiley & Sons, Inc.