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
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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Cites
Dunning, T. H. (1989) · The Journal of Chemical Physics · doi:10.1063/1.456153 · Cited by 31,648
Casida, M. E., Jamorski, C., Casida, K. C., & Salahub, D. R. (1998) · The Journal of Chemical Physics · doi:10.1063/1.475855 · Cited by 5,009
RI-MP2: optimized auxiliary basis sets and demonstration of efficiency
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Adiabatic time-dependent density functional methods for excited state properties
Furche, F., & Ahlrichs, R. (2002) · The Journal of Chemical Physics · doi:10.1063/1.1508368 · Cited by 2,244
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Self-citationThe second-order approximate coupled cluster singles and doubles model CC2
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Cited by
Krylov, A. I. (2008) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.59.032607.093602 · Cited by 1,042
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Self-citationTheory of analytical energy derivatives for the variational quantum eigensolver
Mitarai, K., Nakagawa, Y. O., & Mizukami, W. (2020) · Physical Review Research · doi:10.1103/physrevresearch.2.013129 · Cited by 76
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
- OpenAlex
- W1657320774
- Cited by
- 390
- References
- 40
- FWCI
- 5.48
- Type
- journal article
- Language
- en
- Open access
- closed
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