TY - JOUR
T1 - Comment on a spurious prediction of a non-planar geometry for benzene at the MP2 level of theory
AU - Samala, Nagaprasad Reddy
AU - Jordan, Kenneth D.
N1 - Publisher Copyright:
© 2016 Elsevier B.V.
PY - 2017
Y1 - 2017
N2 - 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 b2gout-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.
AB - 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 b2gout-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.
UR - http://www.scopus.com/inward/record.url?scp=85007454108&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2016.12.047
DO - 10.1016/j.cplett.2016.12.047
M3 - ???researchoutput.researchoutputtypes.contributiontojournal.article???
AN - SCOPUS:85007454108
SN - 0009-2614
VL - 669
SP - 230
EP - 232
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -