𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Coupled cluster theory for high spin, open shell reference wave functions

✍ Scribed by Knowles, Peter J.; Hampel, Claudia; Werner, Hans-Joachim


Book ID
118207613
Publisher
American Institute of Physics
Year
1993
Tongue
English
Weight
906 KB
Volume
99
Category
Article
ISSN
0021-9606

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Analytic energy gradients for open-shell
✍ JΓΌrgen Gauss; Walter J. Lauderdale; John F. Stanton; John D. Watts; Rodney J. Ba πŸ“‚ Article πŸ“… 1991 πŸ› Elsevier Science 🌐 English βš– 768 KB

The theory of analytic energy gradients for the open-shell single and double excitation coupled-cluster (CCSD) method based on restricted open-shell Hartrce-Fock (ROHF) reference functions is presented. The new CCSD gradient method is applied to the dissociation of the 'A" state of formaldehyde (CH,