4.7 Article

Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy

Journal

JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 9, Issue 10, Pages 4287-4292

Publisher

AMER CHEMICAL SOC
DOI: 10.1021/ct4006739

Keywords

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Funding

  1. Operational Program Research and Development for Innovations-European Regional Development Fund [CZ.1.05/2.1.00/03.0058]
  2. Operational Program Education for Competitiveness-European Social Fund [CZ.1.07/2.3.00/30.0004, CZ.1.07/2.3.00/20.0058]
  3. Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic [RVO: 61388963]
  4. Czech Science Foundation [P208/12/G016]
  5. NSF [OCI-0904794]
  6. ARO [W911NF-04-D-0003-0012]
  7. Computing Centre of the Slovak Academy of Sciences [ITMS 26230120002, 26210120002]
  8. Operational Programme Research and Development
  9. ERDF
  10. [APVV-0207-11]
  11. [VEGA (2/0007/12)]

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An accurate description of noncovalent interaction energies is one of the most challenging tasks in computational chemistry. To date, nonempirical CCSD(T)/CBS has been used as a benchmark reference. However, its practical use is limited due to the rapid growth of its computational cost with the system complexity. Here, we show that the fixed-node diffusion Monte Carlo (FN-DMC) method with a more favorable scaling is capable of reaching the CCSD(T)/CBS within subchemical accuracy (<0.1 kcal/mol) on a testing set of six small noncovalent complexes including the water dimer. In benzene/water, benzene/methane, and the T-shape benzene dimer, FN-DMC provides interaction energies that agree within 0.25 kcal/mol with the best available CCSD(T)/CBS estimates. The demonstrated predictive power of FN-DMC therefore provides new opportunities for studies of the vast and important class of medium/large noncovalent complexes.

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