Molecular integrals over generalized gaussian basis sets
β Scribed by P. Th. Van Duijnen
- Publisher
- John Wiley and Sons
- Year
- 1974
- Tongue
- English
- Weight
- 432 KB
- Volume
- 8
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
β¦ Synopsis
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.
π SIMILAR VOLUMES
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## Abstract Gradient optimized constrained (2__s__ β 2__p__) and unconstrained (2__s__ β 2__p__) Gaussian 3G basis sets are reported for the firstβrow atoms and ions __X__^__O__^, for __Q__ = β2 to +4. Analytic equations have been fitted to the logarithm of the exponents as a function of the nuclea
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