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

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Abstract

We present a new local density functional, called M06-L, for main-group and transition element thermochemistry, thermochemical kinetics, and noncovalent interactions. The functional is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density, and it is parametrized to satisfy the uniform-electron-gas limit and to have good performance for both main-group chemistry and transition metal chemistry. The M06-L functional and 14 other functionals have been comparatively assessed against 22 energetic databases. Among the tested functionals, which include the popular B3LYP, BLYP, and BP86 functionals as well as our previous M05 functional, the M06-L functional gives the best overall performance for a combination of main-group thermochemistry, thermochemical kinetics, and organometallic, inorganometallic, biological, and noncovalent interactions. It also does very well for predicting geometries and vibrational frequencies. Because of the computational advantages of local functionals, the present functional should be very useful for many applications in chemistry, especially for simulations on moderate-sized and large systems and when long time scales must be addressed.

Original languageEnglish (US)
Article number194101
JournalJournal of Chemical Physics
Volume125
Issue number19
DOIs
StatePublished - 2006

Bibliographical note

Funding Information:
The authors are grateful to Nathan Schultz for helpful discussions. This work was supported in part by the U. S. Department of Energy, Office of Basic Energy Sciences under Grant No. DE-FG02-86ER13579 (kinetics), by the National Science Foundation under Grant Nos. CHE03-49122 (complex systems) and ITR04-28774 (planetary ice), and by the Office of Naval Research under Award No. N00014-05-0538 (tools and software).

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