Ledermueller, Katrin and Schuetz, Martin (2014) Local CC2 response method based on the Laplace transform: Analytic energy gradients for ground and excited states. JOURNAL OF CHEMICAL PHYSICS, 140 (16): 164113. 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 analytic energy gradients with respect to nuclear displacements is presented for ground and electronically excited states. The gradient enables the search for equilibrium geometries of extended molecular systems. Laplace transform is used to partition the eigenvalue problem in order to obtain an effective singles eigenvalue problem and adaptive, state-specific local approximations. This leads to an approximation in the energy Lagrangian, which however is shown (by comparison with the corresponding gradient method without Laplace transform) to be of no concern for geometry optimizations. The accuracy of the local approximation is tested and the efficiency of the new code is demonstrated by application calculations devoted to a photocatalytic decarboxylation process of present interest. (C) 2014 AIP Publishing LLC.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | COUPLED-CLUSTER METHOD; THE-IDENTITY APPROXIMATION; QUADRATIC STEEPEST DESCENT; DENSITY FITTING APPROXIMATIONS; CORRELATED WAVE-FUNCTIONS; AB-INITIO; MODEL CC2; EXCITATION-ENERGIES; LARGE MOLECULES; ELECTRON CORRELATION; |
| 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: | 13 Nov 2019 14:56 |
| Last Modified: | 13 Nov 2019 14:56 |
| URI: | https://pred.uni-regensburg.de/id/eprint/10285 |
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