𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Symmetry properties of one- and two-electron molecular integrals

✍ Scribed by D. F. Brailsford; G. G. Hall

Publisher
John Wiley and Sons
Year
1971
Tongue
English
Weight
445 KB
Volume
5
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Molecular symmetry andab initio calculat
Molecular symmetry andab initio calculations: IV. Symmetry-matrix and symmetry-supermatrix in calculations of two-electron repulsion integrals
✍ Cao, Xiaoping; Wang, Yan πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 168 KB πŸ‘ 1 views

The product of two Gaussians having different centers is itself a one-center Gaussian, thus multicenter integrals with a Cartesian Gaussian basis can be reduced to one-center integrals. Recurrence relations for overlap integrals and Ε½ . electron repulsion integrals ERIs are derived at these centers.

Computation of one and two electron spin
Computation of one and two electron spin-orbit integrals
✍ Harry F. King; Thomas R. Furlani πŸ“‚ Article πŸ“… 1988 πŸ› John Wiley and Sons 🌐 English βš– 576 KB

Methods for the computation of one-and two-electron spin-orbit integrals over Gaussian-type basis functions are presented. We show that existing nuclear-attraction and electron-repulsion integral codes can be readily adapted for the efficient evaluation of spin-orbit integrals; in particular, one ca