Molecular integrals over Gaussian-type geminal basis functions
โ Scribed by B. Joakim Persson; Peter R. Taylor
- Publisher
- Springer
- Year
- 1997
- Tongue
- English
- Weight
- 451 KB
- Volume
- 97
- Category
- Article
- ISSN
- 1432-2234
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๐ SIMILAR VOLUMES
## Abstract A method is given for obtaining the common molecular integrals over generalized gaussian functions: The present algorithms are expected to be more efficient than those given in earlier work by the same author.
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
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 in