Ledermueller, Katrin and Kats, Daniel and Schuetz, Martin (2013) Local CC2 response method based on the Laplace transform: Orbital-relaxed first-order properties for excited states. JOURNAL OF CHEMICAL PHYSICS, 139 (8): 084111. ISSN 0021-9606, 1089-7690
Full text not available from this repository. (Request a copy)Abstract
A multistate local CC2 response method for the calculation of orbital-relaxed first order properties is presented for ground and electronically excited states. It enables the treatment of excited state properties including orbital relaxation for extended molecular systems and is a major step on the way towards analytic gradients with respect to nuclear displacements. The Laplace transform method is employed to partition the eigenvalue problem and the lambda equations, i.e., the doubles parts of these equations are inverted on-the-fly, leaving only the corresponding effective singles equations to be solved iteratively. Furthermore, the state specific local approximations are adaptive. Density-fitting is utilized to decompose the electron-repulsion integrals. The accuracy of the local approximation is tested and the efficiency of the new code is demonstrated on the example of an organic sensitizer for solar-cell applications, which consists of about 100 atoms. (C) 2013 AIP Publishing LLC.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | COUPLED-CLUSTER RESPONSE; EXCITATION-ENERGIES; AB-INITIO; BASIS-SETS; RESOLUTION; GRADIENTS; SINGLES; SHELL; CCSD; |
| 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: | 03 Apr 2020 05:28 |
| Last Modified: | 03 Apr 2020 05:28 |
| URI: | https://pred.uni-regensburg.de/id/eprint/16214 |
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