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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >HM-IE: Quantum Chemical Hybrid Methods for Calculating Interaction Energies
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HM-IE: Quantum Chemical Hybrid Methods for Calculating Interaction Energies

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摘要

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, (C_2H_2)_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.

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