๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

An ab initio method for performing valence-electron-only calculations

โœ Scribed by G.G. Balint-Kurti; S.C. Leasure; T.P. Martin

Publisher
Elsevier Science
Year
1981
Tongue
English
Weight
758 KB
Volume
81
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

๐Ÿ“œ SIMILAR VOLUMES

Ab initio valence-electron-only calculat
Ab initio valence-electron-only calculations on molecules: Test application to NaCl
โœ S.C. Leasure; T.P. Martin; G.G. Balint-Kurti ๐Ÿ“‚ Article ๐Ÿ“… 1983 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 561 KB

## X new method for perfonntig valence-electron calculations is applied for the fii time to n molecular s)-stem. The method contains no adjustable parameters and in the limit of a larse basis set converges on the all-electron frozencore results.

An effective hamiltonian method for vale
An effective hamiltonian method for valence-electron molecular calculations
โœ S. Katsuki; S. Huzinaga ๐Ÿ“‚ Article ๐Ÿ“… 1988 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 268 KB

A consistent use of the spectral representation is made to develop an effective Hamiltonian for molecular calculations in which only active electrons are dealt with, keeping other electrons frozen. The effective Hamiltonian is prepared without invoking any parameter fitting and adjusting procedures.

Ab-initio calculation of van der waals c
Ab-initio calculation of van der waals constants (C6, C8, C10) for two-valence-electron atoms, including correlation effects
โœ F. Maeder; W. Kutzelnigg ๐Ÿ“‚ Article ๐Ÿ“… 1976 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 460 KB

The Cb-. CS-. and C'ln-coefficicnts of the asymptotic expansion of the intcrnction energy in terms of powers of I/R are calculated for the p&s of atoms He-He, Be-Be, big-hip, Ca-Ca. The method involves the direct calculation of the "natural states of the subsystem under the interaction". Three appro