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Efficiency of perturbation-selection and its orbital dependence in the SAC-CI calculations for valence excitations of medium-size molecules.
- Source :
-
Journal of Computational Chemistry . Nov2014, Vol. 35 Issue 30, p2163-2176. 15p. - Publication Year :
- 2014
-
Abstract
- The efficiency and accuracy of the perturbation-selection used in the symmetry-adapted cluster-configuration interaction (SAC-CI) calculations are investigated for several low-lying valence excited states of 21 medium-size molecules, including typical chromophores with heterocyclic macrocycles (free-base porphine, coumarin, indole, and BODIPY), nucleobases, amino acids (tyrosine and tryptophan), polycyclic aromatic hydrocarbons, and organometallics (ferrocene and Re(bpy) [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 01928651
- Volume :
- 35
- Issue :
- 30
- Database :
- Academic Search Index
- Journal :
- Journal of Computational Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 98949198
- Full Text :
- https://doi.org/10.1002/jcc.23729