%0 Journal Article %1 publ9341887 %A Chabbal, Sylvain %A Stoll, Hermann %A Werner, Hans Joachim %A Leininger, Thierry %D 2010 %J Mol. Phys. %K chemie gradients,non-bonded werner from:alexanderdenzel separation theoretische stuttgart DFT/MP2,analytical theochem complexes,short-range/long-range %N 24 %P 3373–3382 %R 10.1080/00268976.2010.510807 %T Analytic gradients for the combined sr-DFT/lr-MP2 method: Application to weakly bound systems %U http://dx.doi.org/10.1080/00268976.2010.510807 %V 108 %X The formalism for analytical gradients in short-range density functional schemes with long-range ab initio corrections (sr-DFT/lr-ab initio) is presented. On the density-functional side, both sr-LDA and sr-PBE are available, while on the ab initio side lr-HF and lr-MP2 are possible. Details of the implementation in the Molpro package are given. Results from test calculations using different basis sets on weakly bound systems of the HB6/04, DI6/04, CT7/04 and WI9/04 databases are presented. © 2010 Taylor & Francis.

@article{publ9341887, abstract = {The formalism for analytical gradients in short-range density functional schemes with long-range ab initio corrections (sr-DFT/lr-ab initio) is presented. On the density-functional side, both sr-LDA and sr-PBE are available, while on the ab initio side lr-HF and lr-MP2 are possible. Details of the implementation in the Molpro package are given. Results from test calculations using different basis sets on weakly bound systems of the HB6/04, DI6/04, CT7/04 and WI9/04 databases are presented. {\textcopyright} 2010 Taylor & Francis.}, added-at = {2019-03-01T15:49:37.000+0100}, author = {Chabbal, Sylvain and Stoll, Hermann and Werner, Hans Joachim and Leininger, Thierry}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/2d94f6360f47e2cb5791edae66f11a5ba/theochem}, doi = {10.1080/00268976.2010.510807}, interhash = {3ad9839af3be39bde4be0c9a6802efb1}, intrahash = {d94f6360f47e2cb5791edae66f11a5ba}, issn = {00268976}, journal = {Mol. Phys.}, keywords = {chemie gradients,non-bonded werner from:alexanderdenzel separation theoretische stuttgart DFT/MP2,analytical theochem complexes,short-range/long-range}, number = 24, pages = {3373–3382}, timestamp = {2019-03-01T14:49:37.000+0100}, title = {{Analytic gradients for the combined sr-DFT/lr-MP2 method: Application to weakly bound systems}}, url = {http://dx.doi.org/10.1080/00268976.2010.510807}, volume = 108, year = 2010 }