๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Full CI calculations on BH, H2O, NH3, and HF

โœ Scribed by R.J. Harrison; N.C. Handy

Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
559 KB
Volume
95
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

๐Ÿ“œ SIMILAR VOLUMES

Results of diagonal ARPA calculations fo
Results of diagonal ARPA calculations for LiH, HF, H2O and NH3
โœ V. Carravetta; R. Moccia ๐Ÿ“‚ Article ๐Ÿ“… 1978 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 439 KB

The aupented random phase approximation [ARPA) in its wonzl form has heen employed to compute the liueer response fimction for the molecules LiH. HF. He0 and NJ&. The calculatious have been carried out iueludiuR: (a) particleparticle pIus hole-hole @p f hh) terms; (b) parti:Ie-hoie plus hole-partici

SAC-CI and full-CI calculations for the
SAC-CI and full-CI calculations for the singlet and triplet excited states of H2O
โœ Hiroshi Nakatsuji; Kimihiko Hirao; Yoshihiro Mizukami ๐Ÿ“‚ Article ๐Ÿ“… 1991 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 275 KB

The accuracy of the SAC-Cl (symmetry-adapted-cluster configuration-interaction) method is examined for the singlet and triplet excited states of Hz0 by comparison with the full-Cl results for the [4s2p] basis set. The SAC-C1 results for the excitation energy agree with the full-Cl results to within

Full CI and SAC CI calculations for ioni
Full CI and SAC CI calculations for ionized states, electron-attached states and triplet excited states of H2O
โœ K. Hirao; Y. Hatano ๐Ÿ“‚ Article ๐Ÿ“… 1984 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 474 KB

Full CI calculations are performed for ionized states, electronattached states and triplet excited states of HzO. The calcularions are compared with our recently developed SAC CI results. The trends of the results are found to be encoura\_ging.