𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Developments in the evaluation of mc dependent matrix elements in at NNLO

✍ Scribed by Thomas Schutzmeier


Publisher
Elsevier Science
Year
2008
Tongue
English
Weight
248 KB
Volume
183
Category
Article
ISSN
0920-5632

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


On the rapid evaluation of cofactors in
✍ Fokke Dijkstra; Joop H. Van Lenthe πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 153 KB

The calculation of matrix elements involving nonorthogonal orbitals is speeded up by recognizing the orthogonalities between orbitals, leading to generalized Slater rules. The block structure present in the overlap matrix makes an efficient evaluation of its cofactors possible. These cofactors are c

On the evaluation of matrix elements of
✍ L.G. Vanquickenborne; A. Ceulemans πŸ“‚ Article πŸ“… 1980 πŸ› Elsevier Science 🌐 English βš– 209 KB

A general algebraic theorem IS presented to calculate the matrLz elements of symmetry operators m a bassls of determlnantal wavefunctlons. It IS also shown how the matrix elements of complementary open-shell wavefunctions are related to each other.

On the evaluation of spin–orbit coupling
✍ Thomas La Cour Jansen; Sten Rettrup; C. R. Sarma; Jaap G. Snijders; Paolo Palmie πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 240 KB πŸ‘ 2 views

In the present article, we outline a simple scheme for generating configuration interaction matrix elements for spin᎐orbit interactions in molecules. The procedure leads to a close parallelism with spin-free permutation-group approaches. Unitary shift operators were successfully used on the orbital