# Quantum Monte Carlo for noncovalent interactions: an efficient protocol attaining benchmark accuracy.

@article{Dubeck2014QuantumMC, title={Quantum Monte Carlo for noncovalent interactions: an efficient protocol attaining benchmark accuracy.}, author={M. Dubeck{\'y} and R. Derian and P. Jure{\vc}ka and L. Mitas and P. Hobza and M. Otyepka}, journal={Physical chemistry chemical physics : PCCP}, year={2014}, volume={16 38}, pages={ 20915-23 } }

Reliable theoretical prediction of noncovalent interaction energies, which are important e.g. in drug-design and hydrogen-storage applications, is one of the longstanding challenges of contemporary quantum chemistry. In this respect, the fixed-node diffusion Monte Carlo (FN-DMC) method is a promising alternative to the commonly used "gold standard" coupled-cluster CCSD(T)/CBS method due to its benchmark accuracy and favourable scaling, in contrast to other correlated wave function approaches… Expand

#### 25 Citations

Chapter One - Benchmark Databases of Intermolecular Interaction Energies: Design, Construction, and Significance

- Chemistry
- 2017

Abstract Theoretical and computational chemistry is constantly striving for a more accurate, more efficient, and more robust description of noncovalent interactions. In this quest, a very important… Expand

Extensions and applications of the A24 data set of accurate interaction energies.

- Physics, Medicine
- Physical chemistry chemical physics : PCCP
- 2015

This work improves the best estimate of the interaction energies in the A24 data set by updating their CCSD(T)/CBS and CCSDT(Q) components with calculations in larger basis sets. Expand

Ion-Hydroxyl Interactions: From High-Level Quantum Benchmarks to Transferable Polarizable Force Fields.

- Physics, Medicine
- Journal of chemical theory and computation
- 2019

A rational approach to boosting transferability of ionic interactions is demonstrated that will be applicable broadly to improving other polarizable and nonpolarizable models. Expand

Choosing a density functional for modeling adsorptive hydrogen storage: reference quantum mechanical calculations and a comparison of dispersion-corrected density functionals.

- Chemistry, Medicine
- Physical chemistry chemical physics : PCCP
- 2015

The aim of this article is to offer high level QM reference data based on coupled-cluster singles and doubles calculations with perturbative triple excitations, CCSD(T), and a complete basis set limit estimate that can be used to assess the accuracy of various DFT-based predictions. Expand

Efficient protocol for quantum Monte Carlo calculations of hydrogen abstraction barriers: Application to methanol

- Chemistry
- 2017

Accurate calculation of hydrogen abstraction reaction barriers is a challenging problem, often requiring high level quantum chemistry methods that scale poorly with system size. Quantum Monte Carlo… Expand

Theory and Applications of Quantum Monte Carlo

- Chemistry
- 2015

With the development of peta-scale computers and exa-scale only a few years away, the quantum Monte Carlo (QMC) method, with favorable scaling and inherent parrallelizability, is poised to increase… Expand

Benchmarks and reliable DFT results for spin-crossover complexes

- Physics
- 2017

DFT is used throughout nanoscience, especially when modeling spin-dependent properties that are important in spintronics. But standard quantum chemical methods (both CCSD(T) and self-consistent… Expand

Inconsistencies in ab initio evaluations of non-additive contributions of DNA stacking energies

- Physics, Chemistry
- 2020

Abstract We evaluated the non-additive contributions of the inter-molecular interactions in B-DNA stacking by using diffusion Monte Carlo methods with fixed node approximations (FNDMC). For some… Expand

Barrier heights of hydrogen‐transfer reactions with diffusion quantum monte carlo method

- Chemistry, Medicine
- J. Comput. Chem.
- 2017

FN‐DMC using PPs can be applied to investigate H‐transfer reactions involving larger molecules reliably and bond dissociation energies of the involved molecules using FN‐D MC are in excellent agreement with reference values and they are even better than results of the employed CCSD(T) calculations using the aug‐cc‐pVQZ basis set. Expand

Experimental and Theoretical Determination of Dissociation Energies of Dispersion-Dominated Aromatic Molecular Complexes

- Chemistry
- 2016

The dissociation energy (D0) of an isolated and cold molecular complex in the gas-phase is a fundamental measure of the strength of the intermolecular interactions between its constituent moieties.… Expand

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