𝔖 Bobbio Scriptorium
✦   LIBER   ✦

On the evaluation of CI matrix elements for a canonically ordered basis

✍ Scribed by Paul J. A. Ruttink

Publisher
Springer
Year
1978
Tongue
English
Weight
824 KB
Volume
49
Category
Article
ISSN
1432-2234

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

On the evaluation of non-adiabatic coupl
On the evaluation of non-adiabatic coupling matrix elements for large scale CI wavefunctions
✍ Paul Saxe; Byron H. Lengsfield III; David R. Yarkony πŸ“‚ Article πŸ“… 1985 πŸ› Elsevier Science 🌐 English βš– 339 KB

The implementation of a recently proposed technique for evaluating matrix elements of the form <~I,j(r; R)I 0~I,l(r; R)/ ORa} r using analytic gradient techniques is described. The ~VK(r; R) are developed from state-averaged multiconfiguration self-consistent-field/configuration interaction (CI) wav

On the evaluation of matrix elements of
On the evaluation of matrix elements of symmetry operators in a determinantal basis
✍ 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
On the evaluation of spin–orbit coupling matrix elements in a spin-adapted basis
✍ 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