𝔖 Bobbio Scriptorium
✦   LIBER   ✦

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

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Analytic first derivatives for explicitl
✍ D. W. Gilmore; P. M. Kozlowski; D. B. Kinghorn; L. Adamowicz 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 166 KB

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

Benchmark calculations for two-electron
✍ Wojciech Cencek; Jacek Komasa; Jacek Rychlewski 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 301 KB

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

Completeness criteria for explicitly cor
✍ Bogumił Jeziorski; Robert Bukowski; Krzysztof Szalewicz 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 160 KB

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