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Coupled-cluster reference values for the GW27 and GW100 test sets for the assessment of GW methods.
- Source :
-
Molecular Physics . Jul2015, Vol. 113 Issue 13/14, p1952-1960. 9p. - Publication Year :
- 2015
-
Abstract
- The vertical ionisation energies of the molecules of the GW27 (27 molecules) and GW100 (100 molecules) test sets are computed in a polarised triple-zeta-valence basis set in the framework of coupled-cluster theory with single, double, and non-iterative triple substitutions. The molecular geometries were kept fixed to those of the two test sets. To demonstrate the usefulness of the coupled-cluster reference values, they are compared with quasi-particle energies obtained in the G0W0approximation for functionals commonly used in Kohn–Sham density-functional theory (DFT). Furthermore, an approximation is assessed, in which only exchange contributions are added to the DFT orbital energies. [ABSTRACT FROM PUBLISHER]
Details
- Language :
- English
- ISSN :
- 00268976
- Volume :
- 113
- Issue :
- 13/14
- Database :
- Academic Search Index
- Journal :
- Molecular Physics
- Publication Type :
- Academic Journal
- Accession number :
- 108329835
- Full Text :
- https://doi.org/10.1080/00268976.2015.1025113