Schuetz, Martin (2015) Oscillator strengths, first-order properties, and nuclear gradients for local ADC(2). JOURNAL OF CHEMICAL PHYSICS, 142 (21): 214103. ISSN 0021-9606, 1089-7690
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We describe theory and implementation of oscillator strengths, orbital-relaxed first-order properties, and nuclear gradients for the local algebraic diagrammatic construction scheme through second order. The formalism is derived via time-dependent linear response theory based on a second-order unitary coupled cluster model. The implementation presented here is a modification of our previously developed algorithms for Laplace transform based local time-dependent coupled cluster linear response (CC2LR); the local approximations thus are state specific and adaptive. The symmetry of the Jacobian leads to considerable simplifications relative to the local CC2LR method; as a result, a gradient evaluation is about four times less expensive. Test calculations show that in geometry optimizations, usually very similar geometries are obtained as with the local CC2LR method (provided that a second-order method is applicable). As an exemplary application, we performed geometry optimizations on the low-lying singlet states of chlorophyllide a. (C) 2015 AIP Publishing LLC.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | PLESSET PERTURBATION-THEORY; DENSITY-FUNCTIONAL THEORY; ELECTRONIC EXCITATION-SPECTRA; THE-IDENTITY APPROXIMATION; COUPLED-CLUSTER RESPONSE; EXCITED-STATES; POLARIZATION PROPAGATOR; CHLOROPHYLL-A; BASIS-SETS; MODEL CC2; |
| 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: | 11 Jul 2019 12:52 |
| Last Modified: | 11 Jul 2019 12:52 |
| URI: | https://pred.uni-regensburg.de/id/eprint/5327 |
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