Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation
The Minnesota family of exchange–correlation functionals, which consists of meta generalized gradient approximations (meta-GGAs) and global-hybrid meta-GGAs, has been successful for density functional calculations of molecular structure, properties, and thermochemistry, kinetics, noncovalent interac...
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| Published in | The journal of physical chemistry letters Vol. 2; no. 21; pp. 2810 - 2817 |
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| Main Authors | , |
| Format | Journal Article |
| Language | English |
| Published |
American Chemical Society
03.11.2011
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| Subjects | |
| Online Access | Get full text |
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| Abstract | The Minnesota family of exchange–correlation functionals, which consists of meta generalized gradient approximations (meta-GGAs) and global-hybrid meta-GGAs, has been successful for density functional calculations of molecular structure, properties, and thermochemistry, kinetics, noncovalent interactions, and spectroscopy. Here, we generalize the functional form by using range-separated hybrid meta-GGA exchange. We optimize a functional, called M11, with the new form against a broad database of energetic chemical properties and compare its performance to that of several other functionals, including previous Minnesota functionals. We require the percentage of Hartree–Fock exchange to be 100 at large interelectronic distance, and we find an optimum percentage of 42.8 at short range. M11 has good across-the-board performance and the smallest mean unsigned error over the whole test set of 332 data; it has especially good performance for main-group atomization energies, proton affinities, electron affinities, alkyl bond dissociation energies, barrier heights, noncovalent interaction energies, and charge-transfer electronic excitation. |
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| AbstractList | The Minnesota family of exchange–correlation functionals, which consists of meta generalized gradient approximations (meta-GGAs) and global-hybrid meta-GGAs, has been successful for density functional calculations of molecular structure, properties, and thermochemistry, kinetics, noncovalent interactions, and spectroscopy. Here, we generalize the functional form by using range-separated hybrid meta-GGA exchange. We optimize a functional, called M11, with the new form against a broad database of energetic chemical properties and compare its performance to that of several other functionals, including previous Minnesota functionals. We require the percentage of Hartree–Fock exchange to be 100 at large interelectronic distance, and we find an optimum percentage of 42.8 at short range. M11 has good across-the-board performance and the smallest mean unsigned error over the whole test set of 332 data; it has especially good performance for main-group atomization energies, proton affinities, electron affinities, alkyl bond dissociation energies, barrier heights, noncovalent interaction energies, and charge-transfer electronic excitation. |
| Author | Peverati, Roberto Truhlar, Donald G |
| AuthorAffiliation | University of Minnesota |
| AuthorAffiliation_xml | – name: University of Minnesota |
| Author_xml | – sequence: 1 givenname: Roberto surname: Peverati fullname: Peverati, Roberto – sequence: 2 givenname: Donald G surname: Truhlar fullname: Truhlar, Donald G email: truhlar@umn.edu |
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