CPL - Chalmers Publication Library
| Utbildning | Forskning | Styrkeområden | Om Chalmers | In English In English Ej inloggad.

Effective dynamic correlation in multiconfigurational wave-function calculations on atoms and molecules

Anders Snis ; Itai Panas (Institutionen för oorganisk miljökemi)
THEORETICAL CHEMISTRY ACCOUNTS (1432-881X ). Vol. 97 (1997), 1-4, p. 232-239 .
[Artikel, refereegranskad vetenskaplig]

An intuitive understanding of dynamic correlation in terms of a regularized electron repulsion expression is outlined. Expressions for cusp kinetic energy corrected regularized electron repulsion integrals are deduced and implemented in a multiconfigurational wave-function framework. A regularized complete active space self-consistent field (reg-CASSCF) technique is suggested and tested on atomic total energies, molecular structures and binding energies.

Denna post skapades 2010-09-16.
CPL Pubid: 126441


Läs direkt!

Länk till annan sajt (kan kräva inloggning)

Institutioner (Chalmers)

Institutionen för oorganisk miljökemi (1900-2004)



Chalmers infrastruktur