화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.108, No.1, 107-112, 2004
HM-IE: Quantum chemical hybrid methods for calculating interaction energies
Accurate intermolecular potentials are needed for quantitative molecular simulations, but their calculation from quantum mechanics can be very demanding. We have developed several variations of a procedure, which we collectively refer to as quantum mechanical Hybrid Methods for Interaction Energies (HM-IE), to accurately estimate interaction energies from CCSD(T) calculations with a large basis set (LBS). HM-IE was tested for interaction energies of Ne-2, (C2H2)(2), and N-2-benzene for many orientations sampling the entire potential energy surface and was found to be in excellent agreement with the CCSD(T)/LBS results while requiring considerably less computational time and resources. Furthermore, for neon, an intermolecular potential fit to interaction energies using HM-IE and a potential fit to CCSD(T)/LBS energies resulted in nearly identical predictions for densities and vapor pressures.