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Configuration interaction electronic transition energies

There are several single reference methods to compute electronic transition energies. Among them are configuration interaction-singles (CIS) [48], random-phase approximation (RPA) [49, 50], equation-of-motion couple cluster (EOMCC)... [Pg.6]

Although electronic transition energies are mainly obtained by semi-empirical SCF methods with limited configuration interaction (LCI) based on delocalized orbitals, the use of localized orbitals has some advantages for the interpretation of data. The latter procedure is known as the Molecules-in-Molecule (MIM) method. An extension of this method to ir-electron systems with heteroatoms has been given and exemplified for sulphur-containing compounds. Differences in the calculated spectral data between the PPP and MIM methods are small where the participating localized tt systems are weakly coupled. ... [Pg.731]

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See also in sourсe #XX -- [ Pg.241 ]

See also in sourсe #XX -- [ Pg.241 ]

See also in sourсe #XX -- [ Pg.241 ]

See also in sourсe #XX -- [ Pg.241 ]



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Configuration Interaction

Configurational energy

Configurational interaction

Electron configuration interaction

Electronic interactions

Electronic transition energy

Energy configuration

Energy electron configurations

Energy electronic interaction

Energy, transition energies

Interaction energy

Transition energies

Transition interaction

Transitional configuration

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