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Cited by 390

The DOI matches its Crossref record; 40 of the 40 references it cites were found in a registry or an index.

Analytic gradients for excited states in the coupled-cluster model CC2 employing the resolution-of-the-identity approximation

Köhn, Andreas, Hättig, Christof·2003·The Journal of Chemical Physics
DOI 10.1063/1.1597635
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Abstract

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 π*←π excited state of trans-azobenzene.

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Metadata

Authors
Köhn, A., & Hättig, C.
Venue
The Journal of Chemical Physics
Publisher
AIP Publishing
Published
2003-09-08
Volume
119
Issue
10
Pages
5021-5036
ISSN
  • 0021-9606 (ISSN-L)
  • 1089-7690
DOI
10.1063/1.1597635
OpenAlex
W1657320774
Cited by
390
References
40
FWCI
5.48
Type
journal article
Language
en
Open access
closed

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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

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