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Analytic first derivatives for general coupled-cluster and configuration interaction models
Abstract
A general method for the analytic computation of energy gradients within coupled-cluster (CC) and configuration interaction (CI) theory is presented. The proposed algorithm is formulated in the framework of our recent string-based many-body formalism and allows to handle wave functions truncated at arbitrary excitation level or including excitations selected via a complete active space. The considered wave function classes include any single-reference as well as several multireference-type CC and CI ansätze and as a special case the full CI limit. The applicability of the proposed and implemented procedure is demonstrated by performing benchmark CC and CI gradient and property calculations up to full CI for H2O (1A1), HF (1Σ+), NH2 (2B1), and OH (2Π) as well as for the transition state of the F+H2→HF+H reaction.
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Cited by
Development of density functionals for thermochemical kinetics
Boese, A. D., & Martin, J. M. L. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1774975 · Cited by 1,517
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
Self-citationRecent Advances in Wave Function-Based Methods of Molecular-Property Calculations
Helgaker, T., Coriani, S., Jørgensen, P., Kristensen, K., Olsen, J., & Ruud, K. (2012) · Chemical Reviews · doi:10.1021/cr2002239 · Cited by 694
The MRCC program system: Accurate quantum chemistry from water to proteins
Kállay, M., Nagy, P. R., Mester, D., Rolik, Z., Samu, G., Csontos, J., Csóka, J., Szabó, P. B., Gyevi-Nagy, L., Hégely, B., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/1.5142048 · Cited by 502
Self-citationA new internally contracted multi-reference configuration interaction method
Shamasundar, K. R., Knizia, G., & Werner, H.-J. (2011) · The Journal of Chemical Physics · doi:10.1063/1.3609809 · Cited by 345
Metadata
- Authors
- Kállay, M., Gauss, J., & Szalay, P. G.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2003-08-08
- Volume
- 119
- Issue
- 6
- Pages
- 2991-3004
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W4230969757
- Cited by
- 181
- References
- 0
- FWCI
- 7.80
- Type
- journal article
- Language
- en
- Open access
- closed
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