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Density functional study of small molecules and transition-metal carbonyls using revised PBE functionals

✍ Scribed by Alexei Matveev; Markus Staufer; Markus Mayer; Notker Rösch

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
250 KB
Volume
75
Category
Article
ISSN
0020-7608

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✦ Synopsis

We have implemented the generalized gradient approximation GGA Ž . exchange᎐correlation functional suggested by Perdew, Burke, and Ernzerhof PBE and two of its recent revisions, revPBE and RPBE, in the program ParaGauss, which is a new Ž . version of the LCGTO-FF fitting function approach designed for parallel computers. With these new functionals, we investigated a test suite of 19 small molecules as well as the transition-metal carbonyls of Cr, Fe, and Ni using very flexible Gaussian-type orbital Ž . GTO basis sets. Both revised PBE functionals yield very similar results for the atomization energies of small molecules, improved over those obtained with conventional Ž . Ž GGAs BP, PW91, PBE as judged by the average absolute error 5 kcalrmol reduced . from 8 kcalrmol . Atomization energies of revised PBE functionals are on the average 7 kcalrmol smaller than those of conventional GGAs, consistent with an average bond elongation by about 0.006 A relative to these GGAs. Revised PBE functionals yield bond distances on average 0.016 A longer than experiment. With revised PBE functionals, the Ž . Ž . Ž . first carbonyl dissociation energies of Cr CO , Fe CO , and Ni CO are calculated in 6 5 4

excellent agreement with experiment whereas structures are calculated very similar to those of conventional GGAs.

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