๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

An application of the canonical orthonormalization to a union of complete atomic orbital sets

โœ Scribed by Peter Scharfenberg


Publisher
Elsevier Science
Year
1981
Tongue
English
Weight
208 KB
Volume
78
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


A study of the molecular orbital localiz
โœ Yves G. Smeyers; A. Gonzรกlez-Guerra; J. Martรญn-Gonzรกlez; P. Fernรกndez-Serra ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 831 KB

In this article, we present a study of the localization and properties of the molecular orbitals (MOs) of polyatomic systems by using a comprehensive version of the G1 model. In this version, the wave function is written as a DODS product of univocally determined spin orbitals (MOs), "projected" on

An implementation of a Kohnโ€”Sham density
โœ Christoph van Wรผllen ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 605 KB

An implementation of the Kohn-Sham procedure with orbitals expanded in a Gaussian-type basis is presented. It has been built into the direct-SCF program of a TURBOMOLE package, from which it inherits the ability to exploit all finite point groups. While the one-electron and Coulomb part of the probl