The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
New correlation factors for explicitly correlated electronic wave functions
Abstract
We have investigated the correlation factors exp(−ζr12), r12exp(−ζr12), erfc(ζr12), and r12erfc(ζr12) in place of the linear-r12 term for use in explicitly correlated electronic-structure methods. The accuracy obtained with all of these correlation factors is significantly greater than that obtained with the plain correlation factor r12. Polarization functions that are more diffuse than those of standard basis sets give even better results. The correlation factor exp(−ζr12) is very close to the optimum correlation factor for helium and outperforms the others.
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Citations
Cites
Molecular Electronic‐Structure Theory
Helgaker, T., Jørgensen, P., & Olsen, J. (2000) · doi:10.1002/9781119019572 · Cited by 2,594
Cited by
Hättig, C., Tew, D. P., & Köhn, A. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3442368 · Cited by 310
Self-citationExplicitly correlated RMP2 for high-spin open-shell reference states
Knizia, G., & Werner, H.-J. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2889388 · Cited by 276
Quantitative quantum chemistry
Helgaker, T., Klopper, W., & Tew, D. P. (2008) · Molecular Physics · doi:10.1080/00268970802258591 · Cited by 255
Metadata
- Authors
- Tew, D. P., & Klopper, W.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2005-08-15
- Volume
- 123
- Issue
- 7
- Pages
- 074101-074101
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1964929368
- Cited by
- 247
- References
- 1
- FWCI
- 10.04
- Type
- journal article
- Language
- en
- Open access
- closed
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- Tew, D. P., & Klopper, W. (2005). New correlation factors for explicitly correlated electronic wave functions. The Journal of Chemical Physics. https://doi.org/10.1063/1.1999632
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