๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

CAS SCF and contracted CI calculations on the HO3 radical

โœ Scribed by Kirsten Broch Mathisen; Per E.M. Siegbahn


Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
494 KB
Volume
90
Category
Article
ISSN
0301-0104

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


Cas scf/ci calculations on Si4 and Si4+
โœ K. Balasubramanian ๐Ÿ“‚ Article ๐Ÿ“… 1987 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 448 KB

Complete active space multicontiguration SCF (CAS SCF) followed by configuration interaction (CI) calculations are carried out on Si+ A number of geometries (tetrahedral, rhombus, square, linear, etc.) are considered. These calculations predict that the ground state is iAs (Drs) with an equilibrium

Comparison of slater and contracted gaus
โœ R.P. Hosteny; R.R. Gilman; T.H. Dunning Jr.; A. Pipano; I. Shavitt ๐Ÿ“‚ Article ๐Ÿ“… 1970 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 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

CAS SCF/CI calculations of low-lying sta
โœ K. Balasubramanian ๐Ÿ“‚ Article ๐Ÿ“… 1986 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 607 KB

Complete active space MC SCF and restricted first-order CI calculations of low-lying states of Si, ('A,, 3Br, 'Br, 3B,, 'Bi, 3A2, 'A,) and potential energy surfaces of the 'A, and 3Br states are calculated. MRSDCI calculations are carried out for the 'A, and 'A\ (D3k) states. The ground state of Si,

Ab initio RHF, CI, and MC SCF calculatio
โœ Helge Johansen; Kiyoshi Tanaka ๐Ÿ“‚ Article ๐Ÿ“… 1985 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 486 KB

The electroluc structure of the vanadyl 10" has been calculated m fields of monopoles and dipoles usmg RHF. CI pnd MC SCF methods. The MC SCF calculations use the complete active space formahsm The results show a strong pticipauon of the vanadium 3d orbllals m both o and \* bondmg The 3d populauon i