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Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. I. General theory
Abstract
The matrix elements needed in a CI-SD, CEPA, MP2, or MP3 calculation with linear r12-dependent terms for closed-shell states are derived, both exactly and in a consistent approximate way. The standard approximation B guarantees that in the atomic case the error due to truncation of the basis at some angular momentum quantum number L goes as ∼L−7, at variance with L−3 in conventional calculations (without r12 terms). Another standard approximation A has errors ∼L−5, but is simpler and—for moderate basis sets—somewhat better balanced. The explicit expressions for Mo/ller–Plesset perturbation theory of second and third order with linear r12 terms (MP2-R12 and MP3-R12, respectively) are explicitly given in the two standard approximations.
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Citations
Cited by
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
Initiation of explicitly correlated Slater-type geminal theory
Ten-no, S. (2004) · Chemical Physics Letters · doi:10.1016/j.cplett.2004.09.041 · Cited by 490
PSI3: An open‐source Ab Initio electronic structure package
Crawford, T. D., Sherrill, C. D., Valeev, E. F., Fermann, J. T., King, R. A., Leininger, M. L., Brown, S. T., Janssen, C. L., Seidl, E. T., Kenny, J. P., et al. (2007) · Journal of Computational Chemistry · doi:10.1002/jcc.20573 · Cited by 271
Bubin, S., Pavanello, M., Tung, W.-C., Sharkey, K. L., & Adamowicz, L. (2013) · Chemical Reviews · doi:10.1021/cr200419d · Cited by 175
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
Metadata
- Authors
- Kutzelnigg, W., & Klopper, W.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1991-02-01
- Volume
- 94
- Issue
- 3
- Pages
- 1985-2001
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2029449853
- Cited by
- 585
- References
- 0
- FWCI
- 6.63
- Type
- journal article
- Language
- en
- Open access
- closed
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- Kutzelnigg, W., & Klopper, W. (1991). Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. I. General theory. The Journal of Chemical Physics. https://doi.org/10.1063/1.459921
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