Comment on a spurious prediction of a non-planar geometry for benzene at the MP2 level of theory

Nagaprasad Reddy Samala, Kenneth D. Jordan

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

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.

Original languageEnglish
Pages (from-to)230-232
Number of pages3
JournalChemical Physics Letters
Volume669
DOIs
StatePublished - 2017
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2016 Elsevier B.V.

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