✦ LIBER ✦

Evaluation of screened nuclear attraction and electron repulsion molecular integrals over Gaussian basis functions

✍ Scribed by J. M. Ugalde; C. Sarasola

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 129 KB
Volume: 62
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1997)62:3<273::aid-qua5>3.0.co;2-t

No coin nor oath required. For personal study only.

✦ Synopsis

Analytical solutions to the Yukawa-like screened Coulomb nuclear attraction and electron repulsion molecular basic integrals, as well as to the basic integrals required to compute the virial coefficient, over Gaussian basis functions, are derived and cast into a practical closed form, suitable to interface with modern codes for the calculation of molecular electronic structure.

📜 SIMILAR VOLUMES

Efficient evaluation of integrals for de

Efficient evaluation of integrals for density functional theory: Nonlinear D transformations to evaluate three-center nuclear attraction integrals over B functions

✍ H. Safouhi; D. Pinchon; P. E. Hoggan 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 181 KB

Density functional theory requires precise numerical values for three- ## Ž . center nuclear attraction integrals, best obtained over Slater-type orbitals STOs . Efficient evaluation of three-center nuclear attraction integrals over STOs to predetermined accuracy is made possible by applying the