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Explicitly correlated configuration interaction studies using spherical Gaussians. I. Theoretical considerations

✍ Scribed by K. M. Karunakaran; Ralph E. Christoffersen

Publisher
John Wiley and Sons
Year
1982
Tongue
English
Weight
382 KB
Volume
22
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

The formalism for a configuration interaction approach is presented, in which explicit introduction of interelectronic coordinates into individual configurations is accomplished through the use of spherical Gaussian correlation factors. Formulas for all required matrix elements over these configurations are derived, and a computationally convenient algorithm to evaluate the matrix elements is presented. In addition, analysis of the form of the correlation factor shows that both angular and radial correlation can be obtained using spherical Gaussian correlation factors.

πŸ“œ SIMILAR VOLUMES

Explicitly correlated configuration inte
Explicitly correlated configuration interaction studies using spherical Gaussians. II. Exploratory studies on LiH
✍ K. M. Karunakaran; Ralph E. Christoffersen πŸ“‚ Article πŸ“… 1982 πŸ› John Wiley and Sons 🌐 English βš– 531 KB

## Abstract __Ab initio__ self‐consistent‐field and configuration interaction studies have been carried out on the ground state of the LiH molecule at its equilibrium distance. Floating spherical Gaussian basis orbitals (FSGO) were employed, along with spherical Gaussian correlation factors, using