Investigation of the benzene-dimer potential energy surface: DFT/CCSD(T) correction scheme.
作者： Ota Bludský , Miroslav Rubeš , Pavel Soldán , Petr Nachtigall
DOI: 10.1063/1.2890968
关键词:
摘要: A novel method, designated as the density functional theory/coupled-cluster with single and double perturbative triple excitation [DFT/CCSD(T)] correction scheme, was developed for precise calculations of weakly interacting sp2 hydrocarbon molecules applied to benzene dimer. The DFT/CCSD(T) interaction energies are in excellent agreement estimated CCSD(T)/complete basis set energies. tilted T-shaped structure having Cs symmetry determined be a global minimum on benzene-dimer potential energy surface (PES), approximately 0.1kcal∕mol more stable than parallel-displaced structure. fully optimized ten stationary points PES is proposed evaluation reliability methods description systems.
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