%0 Journal Article %1 ISI:000291107900014 %A Heislbetz, Sandra %A Pfeiffer, Florian %A Rauhut, Guntram %D 2011 %J J. Chem. Phys. %K chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem %N 20 %P 204108 %R 10.1063/1.3593714 %T Configuration selection within vibrational multiconfiguration self-consistent field theory: Application to bridged lithium compounds %U http://dx.doi.org/10.1063/1.3593714 %V 134 %X A configuration selection scheme has been used to speed up vibrational multiconfiguration self-consistent field calculations. Deviations with respect to reference calculations were found to be negligible while yielding an acceleration of about two orders of magnitude. Its application to bridged lithium compounds (Li(2)H(2), Li(2)F(2), Li(2)O(2), and Li(3)F(3)) based on high-level coupled-cluster potential energy surfaces provides accurate vibrational transitions for all fundamental modes. The explicit inclusion of 4-mode couplings was found to be important for Li(2)H(2). %@ 978-0521781763

@article{ISI:000291107900014, abstract = {A configuration selection scheme has been used to speed up vibrational multiconfiguration self-consistent field calculations. Deviations with respect to reference calculations were found to be negligible while yielding an acceleration of about two orders of magnitude. Its application to bridged lithium compounds (Li(2)H(2), Li(2)F(2), Li(2)O(2), and Li(3)F(3)) based on high-level coupled-cluster potential energy surfaces provides accurate vibrational transitions for all fundamental modes. The explicit inclusion of 4-mode couplings was found to be important for Li(2)H(2).}, added-at = {2019-02-15T17:47:57.000+0100}, author = {Heislbetz, Sandra and Pfeiffer, Florian and Rauhut, Guntram}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/2f43c10897db27033fa74978ae948f140/theochem}, doi = {10.1063/1.3593714}, interhash = {b075a830bc91dbf50b057c5e8eba0e42}, intrahash = {f43c10897db27033fa74978ae948f140}, isbn = {978-0521781763}, issn = {00219606}, journal = {J. Chem. Phys.}, keywords = {chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem}, number = 20, pages = 204108, pmid = {21639425}, timestamp = {2019-02-15T16:47:57.000+0100}, title = {{Configuration selection within vibrational multiconfiguration self-consistent field theory: Application to bridged lithium compounds}}, url = {http://dx.doi.org/10.1063/1.3593714}, volume = 134, year = 2011 }