(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)

1 reference

29 July 2017

1

Steven E Wheeler

1 reference

29 July 2017

2

K N Houk

1 reference

29 July 2017

language of work or name

1 reference

1 February 2010

1 reference

Journal of Chemical Theory and Computation

29 July 2017

published in

1 reference

29 July 2017

volume

6

1 reference

29 July 2017

issue

2

1 reference

29 July 2017

page(s)

395-404

1 reference

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

29 July 2017

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2840268

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

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2840268

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2840268

Advances in methods and algorithms in a modern quantum chemistry program package.

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2840268

Semiempirical hybrid density functional with perturbative second-order correlation

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2840268

Development of density functionals for thermochemical kinetics

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2840268

Generalized Gradient Approximation Made Simple

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2840268

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

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2840268

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

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2840268

Density Functionals with Broad Applicability in Chemistry

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2840268

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

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2840268

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

30 October 2018

1 reference

12 December 2020

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

1 reference

12 December 2020

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

1 reference

12 December 2020

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

1 reference

12 December 2020

Evaluation of Density Functionals and Basis Sets for Carbohydrates

1 reference

12 December 2020

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

1 reference

12 December 2020

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

1 reference

12 December 2020

Identifiers

DOI

10.1021/CT900639J

1 reference

29 July 2017

1 reference

29 July 2017

1 reference