On the influence of basis sets and quantum chemical methods on the prediction accuracy of COSMO-RS

文献情報

出版日 2011-11-02

DOI 10.1039/C1CP22317H

インパクトファクター 3.676

著者

Bernd Hannebauer

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要旨

This paper examines how the accuracy of activity coefficients at infinite dilution calculated from the conductor-like screening model for real solvents (COSMO-RS) depends on the basis set and the quantum chemical method used. Activity coefficients at various temperatures serve as experimental parameters for optimising the COSMO-RS parameters. A modification of the electrostatic misfit term of the energy function of COSMO-RS is presented that leads to a slightly higher accuracy. COSMO-RS parameter sets for nine different systematically varied basis sets using the density functional theory with the BP86 functional show that at least a valence double-zeta basis set is necessary for good accuracy. Larger basis sets show no advantages. Investigations of eight different quantum chemical calculation methods using a valence triple-zeta basis set are documented. Hartree–Fock and local density approximations give relatively poor results. The gradient-corrected density functionals investigated and the B3LYP hybrid functional show practically identical accuracy. The most accurate parameterisation was obtained with MP2.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

On the influence of basis sets and quantum chemical methods on the prediction accuracy of COSMO-RS

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