Literature DB >> 22112059

Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry.

Roberto Peverati1, Donald G Truhlar.   

Abstract

We extend our recent SOGGA11 approximation to the exchange-correlation functional to include a percentage of Hartree-Fock exchange. The new functional, called SOGGA11-X, has better overall performance for a broad chemical database than any previously available global hybrid generalized gradient approximation, and in addition it satisfies an extra physical constraint in that it is correct to second order in the density-gradient.

Year:  2011        PMID: 22112059      PMCID: PMC3248024          DOI: 10.1063/1.3663871

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  24 in total

1.  Generalized Gradient Approximation Made Simple.

Authors: 
Journal:  Phys Rev Lett       Date:  1996-10-28       Impact factor: 9.161

2.  Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory.

Authors:  Yan Zhao; Donald G Truhlar
Journal:  J Chem Theory Comput       Date:  2005-05       Impact factor: 6.006

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

Authors:  Yan Zhao; Nathan E Schultz; Donald G Truhlar
Journal:  J Chem Theory Comput       Date:  2006-03       Impact factor: 6.006

4.  Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactions.

Authors:  Yan Zhao; Donald G Truhlar
Journal:  J Phys Chem A       Date:  2005-06-30       Impact factor: 2.781

5.  Trends in R-X bond dissociation energies (R = Me, Et, i-Pr, t-Bu; X = H, CH3, OCH3, OH, F): a surprising shortcoming of density functional theory.

Authors:  Ekaterina I Izgorodina; Michelle L Coote; Leo Radom
Journal:  J Phys Chem A       Date:  2005-08-25       Impact factor: 2.781

6.  Semiempirical hybrid functional with improved performance in an extensive chemical assessment.

Authors:  Thomas W Keal; David J Tozer
Journal:  J Chem Phys       Date:  2005-09-22       Impact factor: 3.488

7.  Basis set convergence of post-CCSD contributions to molecular atomization energies.

Authors:  Amir Karton; Peter R Taylor; Jan M L Martin
Journal:  J Chem Phys       Date:  2007-08-14       Impact factor: 3.488

8.  Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb-Oxford bound.

Authors:  Yan Zhao; Donald G Truhlar
Journal:  J Chem Phys       Date:  2008-05-14       Impact factor: 3.488

9.  Highly accurate first-principles benchmark data sets for the parametrization and validation of density functional and other approximate methods. Derivation of a robust, generally applicable, double-hybrid functional for thermochemistry and thermochemical kinetics.

Authors:  Amir Karton; Alex Tarnopolsky; Jean-François Lamère; George C Schatz; Jan M L Martin
Journal:  J Phys Chem A       Date:  2008-12-18       Impact factor: 2.781

10.  Density functional theory for transition metals and transition metal chemistry.

Authors:  Christopher J Cramer; Donald G Truhlar
Journal:  Phys Chem Chem Phys       Date:  2009-10-21       Impact factor: 3.676

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  20 in total

1.  Computational Kinetics by Variational Transition-State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH3OH by Triplet Oxygen Atoms.

Authors:  Rubén Meana-Pañeda; Xuefei Xu; He Ma; Donald G Truhlar
Journal:  J Phys Chem A       Date:  2017-02-15       Impact factor: 2.781

2.  Comparison of some dispersion-corrected and traditional functionals with CCSD(T) and MP2 ab initio methods: dispersion, induction, and basis set superposition error.

Authors:  Dipankar Roy; Mateusz Marianski; Neepa T Maitra; J J Dannenberg
Journal:  J Chem Phys       Date:  2012-10-07       Impact factor: 3.488

3.  Electron transfer characteristics of 2'-deoxy-2'-fluoro-arabinonucleic acid, a nucleic acid with enhanced chemical stability.

Authors:  Ruijie D Teo; Kiriko Terai; Agostino Migliore; David N Beratan
Journal:  Phys Chem Chem Phys       Date:  2018-09-07       Impact factor: 3.676

4.  Evaluation of modern DFT functionals and G3n-RAD composite methods in the modelization of organic singlet diradicals.

Authors:  Diego López-Carballeira; Fernando Ruipérez
Journal:  J Mol Model       Date:  2016-03-12       Impact factor: 1.810

5.  The transferability limits of static benchmarks.

Authors:  Thomas Weymuth; Markus Reiher
Journal:  Phys Chem Chem Phys       Date:  2022-06-22       Impact factor: 3.945

6.  Excited-State Dipole and Quadrupole Moments: TD-DFT versus CC2.

Authors:  Denis Jacquemin
Journal:  J Chem Theory Comput       Date:  2016-07-19       Impact factor: 6.006

7.  A conceptual DFT study of the molecular properties of glycating carbonyl compounds.

Authors:  Juan Frau; Daniel Glossman-Mitnik
Journal:  Chem Cent J       Date:  2017-01-23       Impact factor: 4.215

8.  Chemical Reactivity Theory Study of Advanced Glycation Endproduct Inhibitors.

Authors:  Juan Frau; Daniel Glossman-Mitnik
Journal:  Molecules       Date:  2017-02-02       Impact factor: 4.411

9.  Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties.

Authors:  Pavlo O Dral; Xin Wu; Lasse Spörkel; Axel Koslowski; Walter Thiel
Journal:  J Chem Theory Comput       Date:  2016-01-29       Impact factor: 6.006

10.  Assessment of Ab Initio and Density Functional Theory Methods for the Excitations of Donor-Acceptor Complexes: The Case of the Benzene-Tetracyanoethylene Model.

Authors:  Peng Xu; Cai-Rong Zhang; Wei Wang; Ji-Jun Gong; Zi-Jiang Liu; Hong-Shan Chen
Journal:  Int J Mol Sci       Date:  2018-04-10       Impact factor: 5.923

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