Molecular integrals over gaussian functions
β Scribed by J. Katriel
- Publisher
- Elsevier Science
- Year
- 1969
- Tongue
- English
- Weight
- 238 KB
- Volume
- 4
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
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
## Abstract We consider the tree search problem for the recurrence relation that appears in the evaluation of molecular integrals over Cartesian Gaussian basis functions. A systematic way of performing tree search is shown. By applying the result of tree searching to the LRL2 method of Lindh, Ryu,
## 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.
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