The DOI matches its Crossref record; 35 of the 35 references it cites were found in a registry or an index.
Coupled cluster energy derivatives. Analytic Hessian for the closed-shell coupled cluster singles and doubles wave function: Theory and applications
Abstract
Expressions for coupled cluster molecular energy derivatives up to third order are presented and the molecular gradient and Hessian are implemented in a computer code for the CCSD wave function. Sample calculations on water and hydrogen peroxide indicate that significant savings are obtained by calculating the Hessian analytically rather than by finite differences.
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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
Dunning, T. H. (1970) · The Journal of Chemical Physics · doi:10.1063/1.1674408 · Cited by 5,032
Čížek, J. (1966) · The Journal of Chemical Physics · doi:10.1063/1.1727484 · Cited by 3,074
Scuseria, G. E., Janssen, C. L., & Schaefer, H. F. (1988) · The Journal of Chemical Physics · doi:10.1063/1.455269 · Cited by 1,670
Self-citationBartlett, R. J., & Purvis, G. D. (1978) · International Journal of Quantum Chemistry · doi:10.1002/qua.560140504 · Cited by 1,575
Bartlett, R. J. (1989) · The Journal of Physical Chemistry · doi:10.1021/j100342a008 · Cited by 1,330
Short-range correlations in nuclear wave functions
Coester, F., & Kümmel, H. (1960) · Nuclear Physics · doi:10.1016/0029-5582(60)90140-1 · Cited by 1,255
Scuseria, G. E., & Schaefer, H. F. (1989) · The Journal of Chemical Physics · doi:10.1063/1.455827 · Cited by 1,179
Self-citationLinear and nonlinear response functions for an exact state and for an MCSCF state
Olsen, J., & Jo/rgensen, P. (1985) · The Journal of Chemical Physics · doi:10.1063/1.448223 · Cited by 1,122
Self-citationAlmlöf, J., & Taylor, P. R. (1987) · The Journal of Chemical Physics · doi:10.1063/1.451917 · Cited by 1,108
Cited by
Stanton, J. F., & Bartlett, R. J. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464746 · Cited by 2,599
Coupled-cluster techniques for computational chemistry: The CFOUR program package
Matthews, D. A., Cheng, L., Harding, M. E., Lipparini, F., Stopkowicz, S., Jagau, T.-C., Szalay, P. G., Gauss, J., & Stanton, J. F. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0004837 · Cited by 729
Effects of electron correlation in the calculation of nuclear magnetic resonance chemical shifts
Gauss, J. (1993) · The Journal of Chemical Physics · doi:10.1063/1.466161 · Cited by 696
The CC3 model: An iterative coupled cluster approach including connected triples
Koch, H., Christiansen, O., Jo/rgensen, P., Sanchez de Merás, A. M., & Helgaker, T. (1997) · The Journal of Chemical Physics · doi:10.1063/1.473322 · Cited by 511
Self-citationAb initio calculation of molecular chiroptical properties
Crawford, T. D. (2006) · Theoretical Chemistry Accounts · doi:10.1007/s00214-005-0001-4 · Cited by 397
Metadata
- Authors
- Koch, H., Jensen, H. J. A., Jo/rgensen, P., Helgaker, T., Scuseria, G. E., & Schaefer, H. F.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1990-04-15
- Volume
- 92
- Issue
- 8
- Pages
- 4924-4940
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2050341780
- Cited by
- 279
- References
- 35
- FWCI
- 5.08
- Type
- journal article
- Language
- en
- Open access
- closed
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- Koch, H., Jensen, H. J. A., Jo/rgensen, P., Helgaker, T., Scuseria, G. E., & Schaefer, H. F. (1990). Coupled cluster energy derivatives. Analytic Hessian for the closed-shell coupled cluster singles and doubles wave function: Theory and applications. The Journal of Chemical Physics. https://doi.org/10.1063/1.457710
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
