Kats, Danylo and Schuetz, Martin (2010) Local Time-Dependent Coupled Cluster Response for Properties of Excited States in Large Molecules. ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 224 (3-4). pp. 601-616. ISSN 0942-9352,
Full text not available from this repository. (Request a copy)Abstract
The new, Laplace transform based multi-state local CC2 response method is compared to the previous single-state approach. The new method employs adaptive state specific local approximations for the eigenvectors of the Jacobian. As a result, it is much less dependent on the initial un-truncated CCS wavefunction and able to locate the relevant eigenstates also in difficult cases where the initial CCS eigenvectors are qualitatively wrong and where the original single-state method failed. In this paper we compare excitation energies, transition strengths, and dipole moments of the individual local approaches and the canonical reference calculation, for a set of different molecules and excited states.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | ELECTRON CORRELATION METHODS; PLESSET PERTURBATION-THEORY; LAPLACE TRANSFORM; AB-INITIO; IDENTITY APPROXIMATION; ENERGY CALCULATIONS; MODEL CC2; MP2; INTEGRALS; RESOLUTION; Local Correlation; Laplace Transform; Response Theory |
| 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: | 27 Aug 2020 08:21 |
| Last Modified: | 27 Aug 2020 08:21 |
| URI: | https://pred.uni-regensburg.de/id/eprint/25642 |
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