Integration Grid Errors for Meta-GGA-Predicted Reaction Energies: Origin of Grid Errors for the M06 Suite of Functionals (Q33733572)

29 July 2017

title

Integration Grid Errors for Meta-GGA-Predicted Reaction Energies: Origin of Grid Errors for the M06 Suite of Functionals (English)

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29 July 2017

1

Steven E Wheeler

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29 July 2017

2

K N Houk

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29 July 2017

language of work or name

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1 February 2010

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Journal of Chemical Theory and Computation

29 July 2017

published in

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29 July 2017

volume

6

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29 July 2017

issue

2

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29 July 2017

page(s)

395-404

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Further analysis and comparative study of intermolecular interactions using dimers from the S22 database

29 July 2017

cites work

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Evaluation of range-separated hybrid density functionals for the prediction of vibrational frequencies, infrared intensities, and Raman activities

21 June 2018

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21 June 2018

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21 June 2018

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21 June 2018

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21 June 2018

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Generalized Gradient Approximation Made Simple

21 June 2018

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Efficient density-functional theory integrations by locally augmented radial grids.

21 June 2018

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How to Compute Isomerization Energies of Organic Molecules with Quantum Chemical Methods

30 October 2018

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Density Functionals with Broad Applicability in Chemistry

30 October 2018

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Density Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States

30 October 2018

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Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids

30 October 2018

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12 December 2020

Towards chemical accuracy for the thermodynamics of large molecules: new hybrid density functionals including non-local correlation effects

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12 December 2020

Avoiding singularity problems associated with meta-GGA (generalized gradient approximation) exchange and correlation functionals containing the kinetic energy density

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12 December 2020

Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes

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12 December 2020

Evaluation of Density Functionals and Basis Sets for Carbohydrates

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12 December 2020

Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions

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12 December 2020

Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions

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12 December 2020

Identifiers

DOI

10.1021/CT900639J

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29 July 2017

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29 July 2017

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