Chemical Physics Letters, Vol.669, 230-232, 2017
Comment on a spurious prediction of a non-planar geometry for benzene at the MP2 level of theory
MP2 calculations with the full aug-cc-pVTZ basis set give a non-planar structure for benzene. Although this non-physical result can be avoided by using the smaller aug-cc-pVDZ basis set or by scaling or deleting selected functions from the aug-cc-pVTZ basis set, such changes to the basis set can result in calculated values of the frequencies of the b(2g) out-of-plane vibrations that are considerably underestimated. The origin of this behavior is traced to linear dependency problems with the aug-cc-pVDZ and aug-cc-pVTZ basis sets when used for benzene. (C) 2016 Elsevier B.V. All rights reserved.