%0 Journal Article %1 AK43 %A Hanauer, Matthias %A Köhn, Andreas %D 2012 %J J. Chem. Phys. %K chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem %N 13 %P 131103 %R 10.1063/1.4757728 %T Communication: Restoring full size extensivity in internally contracted multireference coupled cluster theory %U http://dx.doi.org/10.1063/1.4757728 %V 137 %X The reason for the lack of size extensivity in the valence space in current implementations of internally contracted multireference coupled cluster theories is the procedure used to eliminate redundant components from the cluster operator. We present a simple way to restore full size extensivity by performing this critical step in a basis of excitation operators that are normal ordered with respect to the multiconfigurational reference function.

@article{AK43, abstract = {The reason for the lack of size extensivity in the valence space in current implementations of internally contracted multireference coupled cluster theories is the procedure used to eliminate redundant components from the cluster operator. We present a simple way to restore full size extensivity by performing this critical step in a basis of excitation operators that are normal ordered with respect to the multiconfigurational reference function.}, added-at = {2019-02-06T13:16:25.000+0100}, author = {Hanauer, Matthias and K{\"{o}}hn, Andreas}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/2195788645ce7f3ac1b1cf1a65a6a711b/theochem}, doi = {10.1063/1.4757728}, interhash = {f449cebd7c7100a1326ec703ba8d4eb3}, intrahash = {195788645ce7f3ac1b1cf1a65a6a711b}, issn = {00219606}, journal = {J. Chem. Phys.}, keywords = {chemie imported koehn köhn from:alexanderdenzel theoretische stuttgart theochem}, number = 13, pages = 131103, pmid = {23039578}, timestamp = {2019-02-06T12:16:25.000+0100}, title = {{Communication: Restoring full size extensivity in internally contracted multireference coupled cluster theory}}, url = {http://dx.doi.org/10.1063/1.4757728}, volume = 137, year = 2012 }