Electric and magnetic multipole integrals in STO basis sets: an analytical approach |
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Authors: | Michael E Beck Georg Hohlneicher |
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Institution: | Institut für Physikalische Chemie, Universit?t zu K?ln, Luxemburger Strasse 119, 50939 K?ln, Germany, DE
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Abstract: | A new method for the evaluation of one- and two-centre magnetic and electric multipole integrals for Slater-type functions
is presented. The method is strictly analytical in that no approximations of any kind are involved. Two simple functions,
ℐ1
aug and ℐ2
aug, are introduced, which employ only functions that are well known in electronic structure theory. With the use of augmentation
exponents these functions apply to multipole integrals as well as other one-electron integrals, such as nuclear attraction
integrals. The proposed method includes the analytic determination of derivatives of the integrals with respect to atomic
displacements. Some illustrative test calculations are presented and compared to results from the literature.
Received: 20 April 1998 / Accepted: 13 October 1998 / Published online: 1 February 1999 |
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Keywords: | : Slater-type orbitals Electric multipole Magnetic multipole Molecular integrals Derivatives |
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