𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A comment on several results of CI calculations for H2O

✍ Scribed by W. Duch; J. Karwowski; G.H.F. Diercksen; S. Rettrup

Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
172 KB
Volume
144
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

CI calculations on Hz0 in a 6-21G frozen core and in a double-zeta basis are repeated using two different programs and two minor mistakes in the energy values reported by other authors are corrected.

πŸ“œ SIMILAR VOLUMES

SAC-CI and full-CI calculations for the
SAC-CI and full-CI calculations for the singlet and triplet excited states of H2O
✍ Hiroshi Nakatsuji; Kimihiko Hirao; Yoshihiro Mizukami πŸ“‚ Article πŸ“… 1991 πŸ› Elsevier Science 🌐 English βš– 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

SCF and limited CI calculations on the l
SCF and limited CI calculations on the ls shake-up spectrum of H2O
✍ S. Svensson; H. Γ…gren; U.I. Wahlgren πŸ“‚ Article πŸ“… 1976 πŸ› Elsevier Science 🌐 English βš– 741 KB

Open shell SCF and internal CT1 calculations have been perforrucd for seven shakeup confiiuraticns of H20. SCF calculations WI aI least one ot lhc two doublet St;tiCS were carried out for each shake-up conf@uration. The internal Cl caIculations were pcrfurrued using appropriate MO's. In ;IIl configu

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
✍ K. Hirao; Y. Hatano πŸ“‚ Article πŸ“… 1984 πŸ› Elsevier Science 🌐 English βš– 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.

Results of diagonal ARPA calculations fo
Results of diagonal ARPA calculations for LiH, HF, H2O and NH3
✍ V. Carravetta; R. Moccia πŸ“‚ Article πŸ“… 1978 πŸ› Elsevier Science 🌐 English βš– 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

Comparison of slater and contracted gaus
Comparison of slater and contracted gaussian basis sets in SCF and CI calculations on H2O
✍ R.P. Hosteny; R.R. Gilman; T.H. Dunning Jr.; A. Pipano; I. Shavitt πŸ“‚ Article πŸ“… 1970 πŸ› Elsevier Science 🌐 English βš– 303 KB

A series of SCF and CI calculations for the electronic ground state of H,O have been carried out with two different 14-function basis sets; one a Clementi-type double zeta ST0 l%sis and the other a contracted GTO set. The results obtained with the two bases are compared and analyzed in terms of inne