The DOI matches its Crossref record; 46 of the 46 references it cites were found in a registry or an index.
Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: Theory and application
Abstract
The theory for the analytic evaluation of energy gradients for coupled cluster (CC) wave functions is presented. In particular, explicit expressions for the analytic energy gradient of the CC singles and doubles (CCSD) wave function for a closed-shell restricted Hartree–Fock reference determinant are presented and shown to scale as N6 where N is the one-electron number of atomic basis functions for the molecular system. Thus analytic CCSD gradients are found to be of the same magnitude in computational cost as is the evaluation of analytic gradients for the configuration interaction singles and doubles (CISD) wave function. Applications of this method are presented for the water molecule and the formaldehyde molecule using a double-ζ plus polarization (DZ+P) basis set. The CCSD equilibrium geometries, dipole moments, and, via finite differences of gradients, CCSD harmonic vibrational frequencies and infrared intensities are reported. For H2O these results are compared to analogous CISD, CISDT, CISDTQ, and experimental results, and it is found that the CCSD predictions are most comparable to those of CISDTQ for this particular system. For the case of H2CO, the CCSD results are compared to CISD and experimental predictions. In general, the CCSD results and timings are encouraging.
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Citations
Cites
A full coupled-cluster singles and doubles model: The inclusion of disconnected triples
Purvis, G. D., & Bartlett, R. J. (1982) · The Journal of Chemical Physics · doi:10.1063/1.443164 · Cited by 6,466
Čížek, J. (1966) · The Journal of Chemical Physics · doi:10.1063/1.1727484 · Cited by 3,074
Convergence acceleration of iterative sequences. the case of scf iteration
Pulay, P. (1980) · Chemical Physics Letters · doi:10.1016/0009-2614(80)80396-4 · Cited by 2,612
Many-Body Perturbation Theory and Coupled Cluster Theory for Electron Correlation in Molecules
Bartlett, R. J. (1981) · Annual Review of Physical Chemistry · doi:10.1146/annurev.pc.32.100181.002043 · Cited by 2,118
Bartlett, R. J., & Purvis, G. D. (1978) · International Journal of Quantum Chemistry · doi:10.1002/qua.560140504 · Cited by 1,575
Pople, J. A., Krishnan, R., Schlegel, H. B., & Binkley, J. S. (1978) · International Journal of Quantum Chemistry · doi:10.1002/qua.560140503 · Cited by 1,056
Anharmonic force constant calculations
Hoy, A. R., Mills, I. M., & Strey, G. (1972) · Molecular Physics · doi:10.1080/00268977200102361 · Cited by 955
Towards a full CCSDT model for electron correlation
Urban, M., Noga, J., Cole, S. J., & Bartlett, R. J. (1985) · The Journal of Chemical Physics · doi:10.1063/1.449067 · Cited by 925
Paldus, J., Čížek, J., & Shavitt, I. (1972) · Physical Review A · doi:10.1103/physreva.5.50 · Cited by 913
On the evaluation of analytic energy derivatives for correlated wave functions
Handy, N. C., & Schaefer, H. F. (1984) · The Journal of Chemical Physics · doi:10.1063/1.447489 · Cited by 880
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Recent developments in the general atomic and molecular electronic structure system
Barca, G. M. J., Bertoni, C., Carrington, L., Datta, D., De Silva, N., Deustua, J. E., Fedorov, D. G., Gour, J. R., Gunina, A. O., Guidez, E., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0005188 · Cited by 1,443
Recent developments in the P y SCF program package
Sun, Q., Zhang, X., Banerjee, S., Bao, P., Barbry, M., Blunt, N. S., Bogdanov, N. A., Booth, G. H., Chen, J., Cui, Z.-H., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0006074 · Cited by 1,259
In pursuit of the ab initio limit for conformational energy prototypes
Császár, A. G., Allen, W. D., & Schaefer, H. F. (1998) · The Journal of Chemical Physics · doi:10.1063/1.476449 · Cited by 718
Self-citationA new implementation of the full CCSDT model for molecular electronic structure
Scuseria, G. E., & Schaefer, H. F. (1988) · Chemical Physics Letters · doi:10.1016/0009-2614(88)80110-6 · Cited by 675
Self-citationAllen, W. D., Yamaguchi, Y., Császár, A. G., Clabo, D. A., Remington, R. B., & Schaefer, H. F. (1990) · Chemical Physics · doi:10.1016/0301-0104(90)87051-c · Cited by 323
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Metadata
- Authors
- Scheiner, A. C., Scuseria, G. E., Rice, J. E., Lee, T. J., & Schaefer, H. F.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1987-11-01
- Volume
- 87
- Issue
- 9
- Pages
- 5361-5373
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2067365434
- Cited by
- 408
- References
- 46
- FWCI
- 11.03
- Type
- journal article
- Language
- en
- Open access
- closed
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- Scheiner, A. C., Scuseria, G. E., Rice, J. E., Lee, T. J., & Schaefer, H. F. (1987). Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: Theory and application. The Journal of Chemical Physics. https://doi.org/10.1063/1.453655
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