NAGIOS: RODERIC FUNCIONANDO

Selected dissociation‐ and correlation‐consistent configuration interaction by a perturbative criterion

Repositori DSpace/Manakin

Valencià Castellano

Inici
Investigació
e-prints
22 - Física
Visualitza element

IMPORTANT: Aquest repositori està en una versió antiga des del 3/12/2023. La nova instal.lació está en https://roderic.uv.es/

Selected dissociation‐ and correlation‐consistent configuration interaction by a perturbative criterion

Mostra el registre complet de l'element

Visualització (969.8Kb)

Merchán Bonete, Manuela; González Luque, Remedios; Nebot Gil, Ignacio José

Aquest document és un/a article, creat/da en: 1990

Este documento está disponible también en : http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000093000001000495000001&idtype=cvips&prog=normal&doi=

We propose a perturbative criterion to select the most important dissociation‐ or correlation‐consistent type of contributions to perform generalized valence bond‐configuration interaction (GVB‐CI) calculations, dissociation‐consistent configuration interaction (DCCI) or correlation‐consistent configuration interaction (CCCI) approach, respectively. The procedure presented is computationally less demanding than the CCCI proposed by Goddard and co‐workers. To ensure the distance consistency of the MOs used, the nonvalence virtual orbitals are obtained by a projection technique. The results obtained for a few test calculations show the ability of the suggested approach to get close results to full CI, DCCI, and CCCI values using a small CI expansion. It seems to be a promising way to treat correlation changes in large molecular systems which would be inaccessible by other methods.

Veure al catàleg Trobes