%0 Journal Article %1 ISI:000245512400008 %A Hrenar, Tomica %A Werner, Hans Joachim %A Rauhut, Guntram %D 2007 %J J. Chem. Phys. %K chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem %N 13 %P 134108 %R 10.1063/1.2718951 %T Accurate calculation of anharmonic vibrational frequencies of medium sized molecules using local coupled cluster methods %U http://dx.doi.org/10.1063/1.2718951 %V 126 %X Local coupled cluster methods were applied for the automated generation of accurate multidimensional potential energy surfaces for a set of test molecules ranging from six to nine atoms. Based on these surfaces anharmonic fundamental frequencies were computed using vibrational self-consistent field and configuration interaction methods. The computed vibrational frequencies are compared to those obtained from similar calculations using conventional coupled cluster methods and to experimental values. The results from local and conventional methods are found to be of similar accuracy and in close agreement with experimental values. In addition, an efficient parallelization of the fully automated surface generation code is presented. %@ doi:10.1063/1.2718951

@article{ISI:000245512400008, abstract = {Local coupled cluster methods were applied for the automated generation of accurate multidimensional potential energy surfaces for a set of test molecules ranging from six to nine atoms. Based on these surfaces anharmonic fundamental frequencies were computed using vibrational self-consistent field and configuration interaction methods. The computed vibrational frequencies are compared to those obtained from similar calculations using conventional coupled cluster methods and to experimental values. The results from local and conventional methods are found to be of similar accuracy and in close agreement with experimental values. In addition, an efficient parallelization of the fully automated surface generation code is presented.}, added-at = {2019-02-15T17:47:54.000+0100}, author = {Hrenar, Tomica and Werner, Hans Joachim and Rauhut, Guntram}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/26b86709d891980b69da4b03da61ec39e/theochem}, doi = {10.1063/1.2718951}, interhash = {66140f3b109e606960303c56841d06e9}, intrahash = {6b86709d891980b69da4b03da61ec39e}, isbn = {doi:10.1063/1.2718951}, issn = {00219606}, journal = {J. Chem. Phys.}, keywords = {chemie imported from:alexanderdenzel rauhut theoretische stuttgart theochem}, month = apr, number = 13, pages = 134108, pmid = {17430017}, timestamp = {2019-02-15T16:47:54.000+0100}, title = {{Accurate calculation of anharmonic vibrational frequencies of medium sized molecules using local coupled cluster methods}}, url = {http://dx.doi.org/10.1063/1.2718951}, volume = 126, year = 2007 }