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A simple and efficient CCSD(T)-F12 approximation
Abstract
A new explicitly correlated CCSD(T)-F12 approximation is presented and tested for 23molecules and 15 chemical reactions. The F12 correction strongly improves the basis set convergence of correlation and reaction energies. Errors of the Hartree-Fock contributions are effectively removed by including MP2 single excitations into the auxiliary basis set. Using aug-cc-pVTZ basis sets the CCSD(T)-F12 calculations are more accurate and two orders of magnitude faster than standard CCSD(T)/aug-cc-pV5Z calculations.
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Citations
Cited by
Alecu, I. M., Zheng, J., Zhao, Y., & Truhlar, D. G. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct100326h · Cited by 1,667
Explicitly Correlated R12/F12 Methods for Electronic Structure
Kong, L., Bischoff, F. A., & Valeev, E. F. (2012) · Chemical Reviews · doi:10.1021/cr200204r · Cited by 509
Quantitative quantum chemistry
Helgaker, T., Klopper, W., & Tew, D. P. (2008) · Molecular Physics · doi:10.1080/00268970802258591 · Cited by 255
Brauer, B., Kesharwani, M. K., Kozuch, S., & Martin, J. M. L. (2016) · Physical Chemistry Chemical Physics · doi:10.1039/c6cp00688d · Cited by 238
Nguyen, T. T., Székely, E., Imbalzano, G., Behler, J., Csányi, G., Ceriotti, M., Götz, A. W., & Paesani, F. (2018) · The Journal of Chemical Physics · doi:10.1063/1.5024577 · Cited by 171
Universal perturbative explicitly correlated basis set incompleteness correction
Torheyden, M., & Valeev, E. F. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3254836 · Cited by 80
Kida, Y., Class, C. A., Concepcion, A. J., Timko, M. T., & Green, W. H. (2014) · Phys. Chem. Chem. Phys. · doi:10.1039/c4cp00711e · Cited by 71
Kong, L., & Valeev, E. F. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3499600 · Cited by 33
Metadata
- Authors
- Adler, T. B., Knizia, G., & Werner, H.-J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2007-12-14
- Volume
- 127
- Issue
- 22
- Pages
- 221106-221106
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1998970054
- Cited by
- 2,001
- References
- 0
- FWCI
- 20.17
- Type
- journal article
- Language
- en
- Open access
- closed
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