Three‐center Coulomb repulsion integrals with Slater functions |
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| Authors: | J Fernández Rico R López I Ema G Ramírez |
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| Institution: | Facultad de Ciencias C‐XIV, Departamento de Química Física Aplicada, Universidad Autónoma de Madrid, 28049 Madrid, Spain |
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| Abstract: | The translation method for products of two Slater functions is improved and combined with the short–long range separation in order to develop a robust and efficient algorithm for the evaluation of three‐center Coulomb integrals with Slater functions. Several tests are carried out showing that the algorithm reported here yields integrals with an absolute error below 10?12 hartree and a computational cost of a few microseconds per integral. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008 |
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| Keywords: | Slater type orbitals molecular integrals zeta‐function method translation of STO |
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