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RESEARCH PRODUCT
A comparison of excited state properties for iterative approximate triples linear response coupled cluster methods
Jeppe OlsenJohn F. StantonKurt W. SattelmeyerJürgen Gausssubject
Bond lengthCoupled clusterChemistryComputational chemistryExcited stateStructure (category theory)General Physics and AstronomyState (functional analysis)Physical and Theoretical ChemistryAtomic physicsDiatomic moleculePotential energyExcitationdescription
Abstract A computational study of the potential energy curves of the 1 Π state of BH, 1 Π state of CH + , 1 Σ u and 1 Π u states of C 2 , 1 Π state of CO, and 1 Π g and 1 Σ − u states of N 2 is carried out with the CC3 and CCSDT-3 corrections to EOMEE-CCSD. Good agreement in structure, vibrational frequencies, and excitation energies of these iterative triples-corrected methods with respect to experiment is found for most of these examples. However, deficiencies in the approximate treatment of triples is evident for BH and CH + .
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2001-10-01 | Chemical Physics Letters |