𝔖 Bobbio Scriptorium
✦   LIBER   ✦

On the angular correlation of electrons in configuration interaction wavefunctions

✍ Scribed by Nimrod Moiseyev; Phillip R. Certain


Publisher
Elsevier Science
Year
1978
Tongue
English
Weight
258 KB
Volume
55
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Calculation of the one-electron coupling
✍ WΕ‚odzisΕ‚aw Duch πŸ“‚ Article πŸ“… 1986 πŸ› Elsevier Science 🌐 English βš– 447 KB

Recently a new direct CI method was proposed by Siegbahn. In his approach a large list of formulas containing one-electron coupling coefficients is made, creating storage problems and high I/O rates. A method to calculate these coefficients is described and tests performed showing that on the CRAY-1

Pair-correlated configuration interactio
✍ Shuhua Li; Jing Ma; Yuansheng Jiang πŸ“‚ Article πŸ“… 2000 πŸ› John Wiley and Sons 🌐 English βš– 263 KB πŸ‘ 1 views

The pair-correlated configuration interaction (PCCI) method has been developed in this work to be an alternative to the traditional CI method for solving the correlation problem in closed-shell, ground-state molecules. The PCCI expansion is well defined on the localized molecular orbital description

On the use of partitioning theory in con
✍ G. Raşeev πŸ“‚ Article πŸ“… 1977 πŸ› Elsevier Science 🌐 English βš– 654 KB

We introduce a procedure for the CI description of energy surfaces based on an extension of the concept of a partiaUy tilled Cl matrix (called nearly empty matrix (NEM)) and the unique selected configuration list (USCL). An NEM-USCL compared to a full matrh calculatzon (ratio of calculated CI matrix