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Karunakaran Remya and Cherumuttathu H. Suresh Which density functional is close to CCSD accuracy to describe geometry and interaction energy of small noncovalent dimers? A benchmark study using Gaussian09 Journal of Computational Chemistry 34

Version of Record online: 1 MAR 2013 | DOI: 10.1002/jcc.23263

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A benchmark study on almost all possible DFT methods (total 382) in Gaussian09 is done to locate functionals that agree well with the CCSD/aug-cc-pVTZ geometry and the Ave-CCSD(T)/(Q-T) interaction energy (Eint) for noncovalently interacting molecular dimers in dispersion-dominated (class 1), dipole-induced dipole (class 2), and dipole-dipole (class 3) classes. Our results unambiguously show that M06L is the most trustworthy DFT method in Gaussian09 for the study of noncovalently interacting systems.

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