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An integral package for one-center integrals over Slater-Transform-Preuss functions

✍ Scribed by E. Yurtsever


Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
37 KB
Volume
35
Category
Article
ISSN
0010-4655

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Density functional theory requires precise numerical values for three- ## Ε½ . center nuclear attraction integrals, best obtained over Slater-type orbitals STOs . Efficient evaluation of three-center nuclear attraction integrals over STOs to predetermined accuracy is made possible by applying the

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Using expansion formulas for the charge-density over Slater-type orbitals (STOs) obtained by the one of authors [I. I. Guseinov, J Mol Struct (Theochem) 1997, 417, 117] the multicenter molecular integrals with an arbitrary multielectron operator are expressed in terms of the overlap integrals with t

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The multicenter charge-density expansion coefficients [I. I. Guseinov, J Mol Struct (Theochem) 417, 117 (1997)] appearing in the molecular integrals with an arbitrary multielectron operator were calculated for extremely large quantum numbers of Slater-type orbitals (STOs). As an example, using compu