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Molecular Integrals over the Solid Harmonic Gaussian-Type Orbitals

โœ Scribed by Kazuhiro Ishida

Publisher
John Wiley and Sons
Year
2003
Weight
50 KB
Volume
34
Category
Article
ISSN
0931-7597

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Recurrence formulas for overlap, nuclear attraction, and electronrepulsion integrals over Laguerre Gaussian-type functions are presented. They have been derived using compact recurrence relations for homogeneous solid spherical harmonic operators but are rather lengthy as compared to those over Cart

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A new series of general formulas to evaluate the electron-repulsion integral (ERI) can be derived from modifying the Gauss-Rys quadrature formula. These named as "accompanying coordinate expansion (ACE) formulas" are capable of evaluating very fast EMS, especially for contracted Gaussian-type orbita

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โœ I. I. Guseinov ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 154 KB ๐Ÿ‘ 2 views

The analytical expressions are derived for the magnetic multipole moment integrals in terms of electric multipole moment integrals for which the closed formulas through the overlap integrals are obtained. By the use of the derived expressions in terms of overlap integrals, the electric and magnetic