Explicitly-correlated Gaussian geminals in electronic structure calculations
✍ Scribed by Szalewicz, Krzysztof; Jeziorski, Bogumił
- Book ID
- 121264553
- Publisher
- Taylor and Francis Group
- Year
- 2010
- Tongue
- English
- Weight
- 181 KB
- Volume
- 108
- Category
- Article
- ISSN
- 0026-8976
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📜 SIMILAR VOLUMES
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
Explicitly correlated Gaussian functions and nonlinear optimization techniques have been used to calculate Born-Oppenheimer energies of the ground states of H~-and Hell ÷ ions and several excited states of the hydrogen molecule at equilibrium nuclear configurations. In all the cases the results are
The completeness criteria for the basis set of explicitly correlated Gaussian-type geminals adapted to C symmetry are given. Specifically, we show that any pair function of ⌺ q ϱv symmetry can be expanded in terms of products involving two spherical Gaussian orbitals located on the internuclear axis