%0 Journal Article %1 AK30 %A Köhn, Andreas %A Tew, David P. %D 2010 %J J. Chem. Phys. %K chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem %N 2 %P 24101 %R 10.1063/1.3291040 %T Towards the Hartree-Fock and coupled-cluster singles and doubles basis set limit: A study of various models that employ single excitations into a complementary auxiliary basis set %U http://dx.doi.org/10.1063/1.3291040 %V 132 %X In explicitly correlated coupled-cluster singles and doubles ［CCSD(F12)］ calculations, the basis set incompleteness error in the double excitations is reduced to such an extent that the error in the Hartree-Fock energy and the error in the single excitations become important. Using arguments from perturbation theory to systematically truncate the coupled-cluster singles and CCSD(F12) Lagrangians, a series of coupled-cluster models are proposed and studied that reduce these basis set incompleteness errors through additional single excitations into a complementary auxiliary basis. Convergence with model and size of complementary basis is rapid and there appears to be no need to go beyond second-order models. Our iterative second-order approach is a slight improvement over the existing noniterative approach, but its main advantage is that it is suitable for response theory. %@ 0021-9606

@article{AK30, abstract = {In explicitly correlated coupled-cluster singles and doubles ［CCSD(F12)］ calculations, the basis set incompleteness error in the double excitations is reduced to such an extent that the error in the Hartree-Fock energy and the error in the single excitations become important. Using arguments from perturbation theory to systematically truncate the coupled-cluster singles and CCSD(F12) Lagrangians, a series of coupled-cluster models are proposed and studied that reduce these basis set incompleteness errors through additional single excitations into a complementary auxiliary basis. Convergence with model and size of complementary basis is rapid and there appears to be no need to go beyond second-order models. Our iterative second-order approach is a slight improvement over the existing noniterative approach, but its main advantage is that it is suitable for response theory.}, added-at = {2019-02-06T13:16:27.000+0100}, author = {K{\"{o}}hn, Andreas and Tew, David P.}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/281c079ca514cb31c6c7e1eff69b73739/theochem}, doi = {10.1063/1.3291040}, interhash = {214eff85cb8b6ca553bf51e46feaac28}, intrahash = {81c079ca514cb31c6c7e1eff69b73739}, isbn = {0021-9606}, issn = {00219606}, journal = {J. Chem. Phys.}, keywords = {chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem}, number = 2, pages = 24101, pmid = {20095657}, timestamp = {2019-02-06T12:16:27.000+0100}, title = {{Towards the Hartree-Fock and coupled-cluster singles and doubles basis set limit: A study of various models that employ single excitations into a complementary auxiliary basis set}}, url = {http://dx.doi.org/10.1063/1.3291040}, volume = 132, year = 2010 }