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

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

Research output: Contribution to JournalArticleAcademicpeer-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 languageEnglish
Pages (from-to)4459-4469
JournalJournal of Physical Chemistry A
Volume108
Issue number20
DOIs
Publication statusPublished - 2004

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