𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Projected hartree-fock calculation for light nuclei (I). Energies and wave functions

✍ Scribed by M. Bouten; P. Van Leuven; H. Depuydt; L. Schotsmans

Publisher
Elsevier Science
Year
1967
Tongue
English
Weight
605 KB
Volume
100
Category
Article
ISSN
0375-9474

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Thermochemical data from ab initio calcu
Thermochemical data from ab initio calculations. I. Estimation of SCF energies for augmented basis sets and Hartree–Fock limit energies
✍ Dieter Cremer πŸ“‚ Article πŸ“… 1982 πŸ› John Wiley and Sons 🌐 English βš– 970 KB

## Abstract A procedure is outlined which allows an estimation of molecular energies both for a finite basis set including polarization functions and for the Hartree–Fock limit. It is shown that the orbital error of a given minimal basis is covered to a certain relatively constant percentage by an

Analytic energy gradients for open-shell
Analytic energy gradients for open-shell coupled-cluster singles and doubles (CCSD) calculations using restricted open-shell Hartreeβ€”Fock (ROHF) reference functions
✍ 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,