%0 Journal Article %1 Hetzer1998 %A Hetzer, Georg %A Pulay, Peter %A Werner, Hans Joachim %D 1998 %J Chem. Phys. Lett. %K chemie imported werner from:alexanderdenzel theoretische stuttgart theochem %N 1-3 %P 143–149 %R 10.1016/S0009-2614(98)00491-6 %T Multipole approximation of distant pair energies in local MP2 calculations %U http://dx.doi.org/10.1016/S0009-2614(98)00491-6 %V 290 %X An approximation for treating the weak correlation of distant pairs in local MP2 calculations by multipole expansions is proposed. This leads to computational savings in the transformation of the two-electron integrals, which is the bottleneck in MP2 calculations. The method works well for orbital pairs that are at least 7 bohr apart. The accuracy is mainly limited by the neglect of ionic excitations in the first-order wavefunction, while the error of the multipole expansion is almost negligible. %@ 0009-2614

@article{Hetzer1998, abstract = {An approximation for treating the weak correlation of distant pairs in local MP2 calculations by multipole expansions is proposed. This leads to computational savings in the transformation of the two-electron integrals, which is the bottleneck in MP2 calculations. The method works well for orbital pairs that are at least 7 bohr apart. The accuracy is mainly limited by the neglect of ionic excitations in the first-order wavefunction, while the error of the multipole expansion is almost negligible.}, added-at = {2019-03-01T15:49:39.000+0100}, author = {Hetzer, Georg and Pulay, Peter and Werner, Hans Joachim}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/24ec60c6570c5a7f48c1da91bd938c4ab/theochem}, doi = {10.1016/S0009-2614(98)00491-6}, interhash = {315b0ea37ffeade6fc3d73766a58a498}, intrahash = {4ec60c6570c5a7f48c1da91bd938c4ab}, isbn = {0009-2614}, issn = {00092614}, journal = {Chem. Phys. Lett.}, keywords = {chemie imported werner from:alexanderdenzel theoretische stuttgart theochem}, month = jun, number = {1-3}, pages = {143–149}, timestamp = {2019-03-01T14:49:39.000+0100}, title = {{Multipole approximation of distant pair energies in local MP2 calculations}}, url = {http://dx.doi.org/10.1016/S0009-2614(98)00491-6}, volume = 290, year = 1998 }