6533b825fe1ef96bd1281de5

RESEARCH PRODUCT

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

N. Ben AmorJosé Sánchez-marínDaniel MaynauStefano EvangelistiIgnacio Nebot-gil

subject

PhysicsConfiguration interactionsSpectrum (functional analysis)Excited statesGeneral Physics and AstronomyMultireference configuration interactionState (functional analysis)Configuration interactionExcited states ; Configuration interactionsUNESCO::FÍSICA::Química físicaMatrix (mathematics)Excited stateComplete active spacePhysical and Theoretical ChemistryAtomic physics:FÍSICA::Química física [UNESCO]Open shell

description

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. sanchezm@uv.es ; nebot@uv.es

yearjournalcountryeditionlanguage
1998-11-15
10.1063/1.477489http://hdl.handle.net/10550/16700