An implementation of the full explicitly correlated coupled-cluster singles and doubles model CCSD-F12 using a single Slater-type geminal has been obtained with the aid of automated term generation and evaluation techniques. In contrast to a previously reported computer code ［T. Shiozaki et al., J. Chem. Phys. 129, 071101 (2008)］, our implementation features a reduced dependence on the auxiliary basis set due to the use of a reformulated evaluation of the so-called Z-intermediate rather than straight forward insertion of an auxiliary basis expansion, which allows an unambiguous comparison to more approximate CCSD-F12 models. First benchmark results for total correlation energies and reaction energies indicate an excellent performance of the much cheaper CCSD(F12) model.
%0 Journal Article
%1 AK22
%A Köhn, Andreas
%A Richings, Gareth W.
%A Tew, David P.
%D 2008
%J J. Chem. Phys.
%K chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem
%N 20
%P 201103
%R 10.1063/1.3028546
%T Implementation of the full explicitly correlated coupled-cluster singles and doubles model CCSD-F12 with optimally reduced auxiliary basis dependence
%U http://dx.doi.org/10.1063/1.3028546
%V 129
%X An implementation of the full explicitly correlated coupled-cluster singles and doubles model CCSD-F12 using a single Slater-type geminal has been obtained with the aid of automated term generation and evaluation techniques. In contrast to a previously reported computer code ［T. Shiozaki et al., J. Chem. Phys. 129, 071101 (2008)］, our implementation features a reduced dependence on the auxiliary basis set due to the use of a reformulated evaluation of the so-called Z-intermediate rather than straight forward insertion of an auxiliary basis expansion, which allows an unambiguous comparison to more approximate CCSD-F12 models. First benchmark results for total correlation energies and reaction energies indicate an excellent performance of the much cheaper CCSD(F12) model.
%@ 0021-9606
@article{AK22,
abstract = {An implementation of the full explicitly correlated coupled-cluster singles and doubles model CCSD-F12 using a single Slater-type geminal has been obtained with the aid of automated term generation and evaluation techniques. In contrast to a previously reported computer code ［T. Shiozaki et al., J. Chem. Phys. 129, 071101 (2008)］, our implementation features a reduced dependence on the auxiliary basis set due to the use of a reformulated evaluation of the so-called Z-intermediate rather than straight forward insertion of an auxiliary basis expansion, which allows an unambiguous comparison to more approximate CCSD-F12 models. First benchmark results for total correlation energies and reaction energies indicate an excellent performance of the much cheaper CCSD(F12) model.},
added-at = {2019-02-06T13:16:24.000+0100},
author = {K{\"{o}}hn, Andreas and Richings, Gareth W. and Tew, David P.},
biburl = {https://puma.ub.uni-stuttgart.de/bibtex/2528934c212d5f470184f77bdbc39b936/theochem},
doi = {10.1063/1.3028546},
interhash = {f33ba3a739a4a88cee685a19d3752ba4},
intrahash = {528934c212d5f470184f77bdbc39b936},
isbn = {0021-9606},
issn = {00219606},
journal = {J. Chem. Phys.},
keywords = {chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem},
number = 20,
pages = 201103,
pmid = {19045845},
timestamp = {2019-02-06T12:16:24.000+0100},
title = {{Implementation of the full explicitly correlated coupled-cluster singles and doubles model CCSD-F12 with optimally reduced auxiliary basis dependence}},
url = {http://dx.doi.org/10.1063/1.3028546},
volume = 129,
year = 2008
}
