Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 119, Issue 10, Pages 5021-5036Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1597635
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The derivation and implementation of excited state gradients is reported for the approximate coupled-cluster singles and doubles model CC2 employing the resolution-of-the-identity approximation for electron repulsion integrals. The implementation is profiled for a set of examples with up to 1348 basis functions and exhibits no I/O bottlenecks. A test set of sample molecules is used to assess the performance of the CC2 model for adiabatic excitation energies, excited state structure constants and vibrational frequencies. We find very promising results, especially for adiabatic excitation energies, though the need of a single-reference ground state and a single-replacement dominated excited state puts some limits on the applicability of the method. Its reliability, however, can always be tested on grounds of diagnostic measures. As an example application, we present calculations on the pi(*)<--pi excited state of trans-azobenzene.(C) 2003 American Institute of Physics.
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