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Application of Gaussian-type geminals in local second-order Moller-Plesset perturbation theory
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Polly, Robert, Werner, Hans-Joachim, Dahle, Pål and Taylor, Peter R. (2006) Application of Gaussian-type geminals in local second-order Moller-Plesset perturbation theory. Journal of Chemical Physics, Vol.124 (No.23). Article: 234107. doi:10.1063/1.2202102 ISSN 0021-9606.
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Official URL: http://dx.doi.org/10.1063/1.2202102
Abstract
In this work Gaussian-type Geminals (GTGs) are applied in local second-order Moller-Plesset perturbation theory to improve the basis set convergence. Our implementation is based on the weak orthogonality functional of Szalewicz , [Chem. Phys. Lett. 91, 169 (1982); J. Chem. Phys. 78, 1420 (1983)] and a newly developed program for calculating the necessary many-electron integrals. The local approximations together with GTGs in the treatment of the correlation energy are introduced and tested. First results for correlation energies of H2O, CH4, CO, C2H2, C2H4, H2CO, and N2H4 as well as some reaction and activation energies are presented. More than 97% of the valence-shell correlation energy is recovered using aug-cc-pVDZ basis sets and six GTGs per electron pair. The results are compared with conventional calculations using correlation-consistent basis sets as well as with MP2-R12 results. (c) 2006 American Institute of Physics.
| Item Type: | Journal Article | ||||
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| Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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| Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Centre for Scientific Computing |
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| Journal or Publication Title: | Journal of Chemical Physics | ||||
| Publisher: | American Institute of Physics | ||||
| ISSN: | 0021-9606 | ||||
| Official Date: | 21 June 2006 | ||||
| Dates: |
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| Volume: | Vol.124 | ||||
| Number: | No.23 | ||||
| Number of Pages: | 11 | ||||
| Page Range: | Article: 234107 | ||||
| DOI: | 10.1063/1.2202102 | ||||
| Status: | Peer Reviewed | ||||
| Publication Status: | Published | ||||
| Access rights to Published version: | Restricted or Subscription Access | ||||
| Funder: | EU RTN Network THEONET II, Deutsche Forschungsgemeinschaft (DFG), National Science Foundation (U.S.) (NSF), Norges forskningsråd [Norwegian Research Council] | ||||
| Grant number: | HPRN-CT 1999 00005 (EU RTN), SPP 1145 (DFG), CHE-9700627 (NSF), Grant No. 125903/410 (NRC) |
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