Name
Title | ||
|---|---|---|
Efficiency Of Perturbation-Selection And Its Orbital Dependence In The Sac-Ci Calculations For Valence Excitations Of Medium-Size Molecules |
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) (CO)(4)(+1)). Benchmark SAC-CI calculations with up to 110 million operators are performed. The efficiency of the perturbation-selection depends on the molecular orbitals (MOs); therefore, the canonical MO and localized MO (LMO) obtained by Pipek-Mezey's method are examined. Except for the highly symmetric molecules, using LMOs improves the efficiency and accuracy of the perturbation-selection. With using LMOs and perturbation-selection, sufficiently reliable results can be obtained in less than 10% of the computational costs required for the full-dimensional calculations. The perturbation-selection with LMOs is suggested to be a promising method for excited states in larger molecular systems. Copyright (c) 2014 Wiley Periodicals, Inc. |
Year | DOI | Venue |
|---|---|---|
2014 | 10.1002/jcc.23729 | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
SAC-CI, localized molecular orbital, excited state | Molecular orbital,Excited state,Valence (chemistry),Ferrocene,Molecule,Nucleobase,Chromophore,Computational chemistry,Chemistry,BODIPY | Journal |
Volume | Issue | ISSN |
35 | 30 | 0192-8651 |
Citations | PageRank | References |
2 | 0.72 | 3 |
Authors | ||
2 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Ryoichi Fukuda | 1 | 6 | 4.69 |
| Masahiro Ehara | 2 | 10 | 5.42 |