## 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 the
Explicitly correlated configuration interaction wave functions for the He atom using correlated Gaussians
β Scribed by R. A. Thuraisingham; G. Bandarage
- Publisher
- John Wiley and Sons
- Year
- 1981
- Tongue
- English
- Weight
- 143 KB
- Volume
- 20
- Category
- Article
- ISSN
- 0020-7608
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π SIMILAR VOLUMES
## Abstract __Ab initio__ selfβconsistentβfield 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
Explicitly correlated Gaussian functions and nonlinear optimization techniques have been used to calculate Born-Oppenheimer energies of the ground states of H~-and Hell Γ· ions and several excited states of the hydrogen molecule at equilibrium nuclear configurations. In all the cases the results are
The electronic energy of atoms and molecules may be evaluated accurately by the use of wave functions where the interelectronic distances are explicitly present. In particular, explicitly correlated Gaussian-type functions make these types of calculations feasible and computationally tractable even