𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Continuum wave functions for the two-center, one-electron system

✍ Scribed by J Rankin; W.R Thorson

Publisher
Elsevier Science
Year
1979
Tongue
English
Weight
462 KB
Volume
32
Category
Article
ISSN
0021-9991

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Factored wave function for bound S-type
Factored wave function for bound S-type states of two-electron atomic systems
✍ E. BuendΓ­a; F. J. GΓ‘lvez; A. Sarsa πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 178 KB πŸ‘ 1 views

A simple and accurate variational wave function in which the dependence in the interelectronic distance is factored is proposed to describe S-type states of two-electron atomic systems. We introduce a parameterization which generalizes the previous ones used in this same framework and which allows u

Improved algorithm for the calculation o
Improved algorithm for the calculation of one-electron two-center integrals with STOs
✍ J. FernΓ‘ndez Rico; R. LΓ³pez; G. RamΓ­rez πŸ“‚ Article πŸ“… 1989 πŸ› John Wiley and Sons 🌐 English βš– 467 KB πŸ‘ 1 views

In a previous article (J. Fernandez Rico, R. Upez and G. Ramirez, J. Comp. Chem., 9, 790 (1988)) we have proposed the calculation of molecular integrals involving STOs by means of some recurrence relations which use two sets (h and H) of overlap integrals (basic matrices). In the present paper, we d

The HD and HDΜ„ Methods for Accelerating
The HD and HDΜ„ Methods for Accelerating the Convergence of Three-Center Nuclear Attraction and Four-Center Two-Electron Coulomb Integrals over B Functions and Their Convergence Properties
✍ Hassan Safouhi πŸ“‚ Article πŸ“… 2000 πŸ› Elsevier Science 🌐 English βš– 141 KB

Three-center nuclear attraction and four-center two-electron Coulomb integrals over Slater-type orbitals are required for ab initio and density functional theory (DFT) molecular structure calculations. They occur in many millions of terms, even for small molecules and require rapid and accurate eval