✦ LIBER ✦

Unified treatment of two-electron integrals. II. One-center, electron repulsion, spin-spin and spin-orbit integrals containing rij

✍ Scribed by Robert L. Matcha; Mac B. Milleur

Publisher: John Wiley and Sons
Year: 1974
Tongue: English
Weight: 312 KB
Volume: 8
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560080502

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

General formulas are obtained for evaluating a basic type of one‐center two‐electron integral which arises in the computation of expectation values of spin‐spin and spin‐orbit operators over explicitly correlated wave functions. The correlation terms are assumed to be in the form of products of Slater functions and powers (not necessarily integer) of the interelectronic coordinate r~ij~.

📜 SIMILAR VOLUMES

Computation of one and two electron spin

Computation of one and two electron spin-orbit integrals

✍ Harry F. King; Thomas R. Furlani 📂 Article 📅 1988 🏛 John Wiley and Sons 🌐 English ⚖ 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