Improved description of chemical barriers with generalized gradient approximations (GGAs) and meta-GGAs

M. Gruning; O.V. Gritsenko; E.J. Baerends

doi:10.1021/jp031227u

Improved description of chemical barriers with generalized gradient approximations (GGAs) and meta-GGAs

M. Gruning, O.V. Gritsenko, E.J. Baerends

Theoretical Chemistry

Research output: Contribution to Journal › Article › Academic › peer-review

Abstract

The performance of exchange and correlation (xc) functionals of the generalized gradient approximation (GGA) type and of the meta-GGA type in the calculation of chemical reactions is related to topological features of the electron density which, in turn, are connected to the orbital structure of chemical bonds within the Kohn-Sham (KS) theory. Seventeen GGA and meta-GGA xc functionals are assessed for 15 hydrogen abstraction reactions and 3 symmetrical S

Original language	English
Pages (from-to)	4459-4469
Journal	Journal of Physical Chemistry A
Volume	108
Issue number	20
DOIs	https://doi.org/10.1021/jp031227u
Publication status	Published - 2004

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title = "Improved description of chemical barriers with generalized gradient approximations (GGAs) and meta-GGAs",

abstract = "The performance of exchange and correlation (xc) functionals of the generalized gradient approximation (GGA) type and of the meta-GGA type in the calculation of chemical reactions is related to topological features of the electron density which, in turn, are connected to the orbital structure of chemical bonds within the Kohn-Sham (KS) theory. Seventeen GGA and meta-GGA xc functionals are assessed for 15 hydrogen abstraction reactions and 3 symmetrical S",

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AU - Baerends, E.J.

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AB - The performance of exchange and correlation (xc) functionals of the generalized gradient approximation (GGA) type and of the meta-GGA type in the calculation of chemical reactions is related to topological features of the electron density which, in turn, are connected to the orbital structure of chemical bonds within the Kohn-Sham (KS) theory. Seventeen GGA and meta-GGA xc functionals are assessed for 15 hydrogen abstraction reactions and 3 symmetrical S

U2 - 10.1021/jp031227u

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M3 - Article

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EP - 4469

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 20

ER -

Improved description of chemical barriers with generalized gradient approximations (GGAs) and meta-GGAs

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