Towards a pair natural orbital coupled cluster method for excited states

Towards a pair natural orbital coupled cluster method for excited states

The use of back-transformed pair natural orbitals in the calculation of excited state energies, ionization potentials, and electron affinities is investigated within the framework of equation of motion coupled cluster theory and its similarity transformed variant. Possible approaches to a more optim...

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Veröffentlicht in:The Journal of chemical physics 2016-07, Vol.145 (3), p.034102-034102
Hauptverfasser: Dutta, Achintya Kumar, Neese, Frank, Izsák, Róbert
Format: Artikel
Sprache:eng
Schlagworte:
ATOMIC AND MOLECULAR PHYSICS
Clusters
EQUATIONS OF MOTION
EXCITED STATES
IONIZATION POTENTIAL
Ionization potentials
Orbitals
Physics
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Zusammenfassung:The use of back-transformed pair natural orbitals in the calculation of excited state energies, ionization potentials, and electron affinities is investigated within the framework of equation of motion coupled cluster theory and its similarity transformed variant. Possible approaches to a more optimal use of pair natural orbitals in these methods are indicated.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4958734