The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Explicitly correlated second order perturbation theory: Introduction of a rational generator and numerical quadratures
Open accessAbstract
A rational generator, which fulfills the cusp conditions for singlet and triplet electron pairs, is proposed and applied to explicitly correlated second order Møller–Plesset perturbation theory calculations. It is shown that the generator in conjunction with frozen geminals improves the convergence of correlation energy without introducing any variational parameters in explicitly correlated functions. A new scheme for three-electron integrals based on numerical quadratures is also illustrated. The method is tested for the convergence of reaction enthalpies with various basis sets.
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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
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
Self-citationSaitow, M., Becker, U., Riplinger, C., Valeev, E. F., & Neese, F. (2017) · The Journal of Chemical Physics · doi:10.1063/1.4981521 · Cited by 423
Hättig, C., Tew, D. P., & Köhn, A. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3442368 · Cited by 310
Quantitative quantum chemistry
Helgaker, T., Klopper, W., & Tew, D. P. (2008) · Molecular Physics · doi:10.1080/00268970802258591 · Cited by 255
Metadata
- Authors
- Ten-no, S.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2004-07-01
- Volume
- 121
- Issue
- 1
- Pages
- 117-129
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2068320807
- Cited by
- 278
- References
- 1
- FWCI
- 3.89
- Type
- journal article
- Language
- en
- Open access
- green
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