Freundorfer, Katrin and Kats, Daniel and Korona, Tatiana and Schuetz, Martin (2010) Local CC2 response method for triplet states based on Laplace transform: Excitation energies and first-order properties. JOURNAL OF CHEMICAL PHYSICS, 133 (24): 244110. ISSN 0021-9606, 1089-7690
Full text not available from this repository. (Request a copy)Abstract
A new multistate local CC2 response method for calculating excitation energies and first-order properties of excited triplet states in extended molecular systems is presented. The Laplace transform technique is employed to partition the left/right local CC2 eigenvalue problems as well as the linear equations determining the Lagrange multipliers needed for the properties. The doubles part in the equations can then be inverted on-the-fly and only effective equations for the singles part must be solved iteratively. The local approximation presented here is adaptive and state-specific. The density-fitting method is utilized to approximate the electron-repulsion integrals. The accuracy of the new method is tested by comparison to canonical reference values for a set of 12 test molecules and 62 excited triplet states. As an illustrative application example, the lowest four triplet states of 3-(5-(5-(4-(bis(4-(hexyloxy)phenyl)amino)phenyl)thiophene-2-yl)thiophene-2-yl)-2-cyanoacrylic acid, an organic sensitizer for solar-cell applications, are computed in the present work. No triplet charge-transfer states are detected among these states. This situation contrasts with the singlet states of this molecule, where the lowest singlet state has been recently found to correspond to an excited state with a pronounced charge-transfer character having a large transition strength. (C) 2010 American Institute of Physics. [doi:10.1063/1.3506684]
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | COUPLED-CLUSTER THEORY; ELECTRON CORRELATION METHODS; PLESSET PERTURBATION-THEORY; EXCITED-STATES; LARGE MOLECULES; LINEAR-RESPONSE; AB-INITIO; BASIS-SETS; MODEL CC2; APPROXIMATIONS; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 06 Jul 2020 05:47 |
| Last Modified: | 06 Jul 2020 05:47 |
| URI: | https://pred.uni-regensburg.de/id/eprint/23723 |
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