Variational calculations utilizing the analytic gradient of explicitly correlated Gaussian molecular integrals are presented for the ground state of the hydrogen molecule. Preliminary results serve to motivate the need for general formulas for analytic first derivatives of molecular integrals involv
Multicenter and multiparticle integrals for explicitly correlated cartesian gaussian-type functions
β Scribed by Pawel M. Kozlowski; Ludwik Adamowicz
- Publisher
- John Wiley and Sons
- Year
- 1992
- Tongue
- English
- Weight
- 804 KB
- Volume
- 13
- Category
- Article
- ISSN
- 0192-8651
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β¦ Synopsis
Abstract
An analytical derivation of multicenter and multiparticle integrals for explicitly correlated Cartesian Gaussianβtype cluster functions is demonstrated. The evaluation method is based on the application of raising operators that transform spherical cluster Gaussian functions into Cartesian Gaussian functions.
π SIMILAR VOLUMES
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