%0 Journal Article %1 publ9358882 %A Mata, Ricardo A. %A Werner, Hans Joachim %D 2007 %J Mol. Phys. %K chemie werner from:alexanderdenzel Local correlation,MP2,NLMO theoretische stuttgart theochem %N 19-22 %P 2753–2761 %R 10.1080/00268970701628209 %T Local correlation methods with a natural localized molecular orbital basis %U http://dx.doi.org/10.1080/00268970701628209 %V 105 %X Natural localized molecular orbitals (NLMOs) have been used in localcalculations. For a test set of 30 molecules it is shownthe results obtained with NLMOs and Pipek-Mezey localizationvery similar. However, NLMOs are much less sensitive to the basis\nset, in particular when diffuse functions are used. Based on naturalanalysis (NPA) a new method to determine the domains incorrelation methods is proposed. It is demonstrated that thisdomains that are very insensitive to the choice of the basis\nset. For all 30 molecules the same domains are obtained with sixbasis sets ranging from cc-pVDZ to aug-cc-pVQZ. This allowsto define the local correlation methods more uniquely than withmethods.

@article{publ9358882, abstract = {Natural localized molecular orbitals (NLMOs) have been used in local\ncorrelation calculations. For a test set of 30 molecules it is shown\nthat the results obtained with NLMOs and Pipek-Mezey localization\nare very similar. However, NLMOs are much less sensitive to the basis\nset, in particular when diffuse functions are used. Based on natural\npopulation analysis (NPA) a new method to determine the domains in\nlocal correlation methods is proposed. It is demonstrated that this\nyields domains that are very insensitive to the choice of the basis\nset. For all 30 molecules the same domains are obtained with six\ndifferent basis sets ranging from cc-pVDZ to aug-cc-pVQZ. This allows\none to define the local correlation methods more uniquely than with\nprevious methods.}, added-at = {2019-03-01T15:49:33.000+0100}, author = {Mata, Ricardo A. and Werner, Hans Joachim}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/28661a8e36876c2e772b2adad8e0c8c60/theochem}, doi = {10.1080/00268970701628209}, interhash = {5662e85ccbbdc0e693bc789d827a4d9d}, intrahash = {8661a8e36876c2e772b2adad8e0c8c60}, issn = {00268976}, journal = {Mol. Phys.}, keywords = {chemie werner from:alexanderdenzel Local correlation,MP2,NLMO theoretische stuttgart theochem}, number = {19-22}, pages = {2753–2761}, timestamp = {2019-03-01T14:49:33.000+0100}, title = {{Local correlation methods with a natural localized molecular orbital basis}}, url = {http://dx.doi.org/10.1080/00268970701628209}, volume = 105, year = 2007 }