NAGIOS: RODERIC FUNCIONANDO

Size-consistent self-consistent configuration interaction from a complete active space : Excited states

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/

Size-consistent self-consistent configuration interaction from a complete active space : Excited states

Mostra el registre complet de l'element

Visualització (154.2Kb)

Ben Amor, N.; Maynau, D.; Sánchez Marín, José; Nebot Gil, Ignacio José; Evangelisti, Stefano

Aquest document és un/a article, creat/da en: 1998

Este documento está disponible también en : http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000109000019008275000001&idtype=cvips&prog=normal&doi=10.1063/1.477489

The self-consistent size consistent on a complete active space singly and doubly configuration interaction (SC)2CAS-SDCI method is applied to excited states. The (SC)2 correction is performed on a closed shell state, and the excited states are obtained by diagonalization of the dressed matrix. A theoretical justification of the transferability of the improvement concerning the dressing state to all roots of the matrix is presented. The method is tested by three tests on the spectrum of small molecules.

Veure al catàleg Trobes