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Weak intermolecular interactions calculated with diffusion Monte Carlo.

Christian Diedrich1, Arne Lüchow, Stefan Grimme

  • 1Theoretische Organische Chemie, Organisch-Chemisches-Institut der Universität Münster, D-48149 Münster, Germany.

The Journal of Chemical Physics
|November 19, 2005
PubMed
Summary
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Fixed node diffusion Monte Carlo (FNDMC) accurately calculates binding energies for weakly interacting molecules like water, ammonia, and benzene dimers. Methane dimers require more flexible basis sets to avoid sampling errors.

Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Molecular modeling

Background:

  • Fixed node diffusion Monte Carlo (FNDMC) is a quantum mechanical method for simulating molecular systems.
  • Accurate description of molecular orbitals is essential for reliable simulations, especially for weakly interacting systems.
  • Basis set choice significantly impacts the accuracy of electronic structure calculations.

Purpose of the Study:

  • To evaluate the performance of FNDMC for weakly interacting molecules.
  • To analyze the influence of Gaussian basis sets on molecular orbital description and importance sampling.
  • To determine the accuracy of FNDMC in reproducing reference binding energies.

Main Methods:

  • Fixed node diffusion Monte Carlo (FNDMC) simulations were performed.

Related Experiment Videos

  • The effect of Gaussian basis sets on molecular orbital asymptotic behavior was analyzed using the hydrogen atom as a model.
  • Binding energies of water, ammonia, and benzene dimers were calculated and compared to reference values.

    • Main Results:

    • FNDMC accurately reproduced reference binding energies for water, ammonia, and benzene dimers.
    • Calculated binding energies for benzene dimers were -3.00(0.38) and -3.58(0.38) kcal/mol.
    • Simulating the methane dimer, with its weak binding and large intermolecular distance, necessitated a diffuse quadruple-zeta quality basis set to prevent sampling errors.

    Conclusions:

    • FNDMC is a reliable method for calculating binding energies of weakly interacting molecules.
    • Basis set selection is critical for FNDMC accuracy, particularly for systems with large intermolecular distances.
    • Careful choice of basis sets is required to avoid sampling errors in FNDMC simulations.