Density-functional thermochemistry. IV. A new dynamical correlation functional and implications for exact-exchange mixing
A new dynamical correlation functional is constructed subject to a small number of simple, yet key, requirements not all satisfied by existing functionals in the literature. The new functional gives good atomic correlation energies, and, in conjunction with previous gradient-corrected exchange funct...
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| Published in | The Journal of chemical physics Vol. 104; no. 3; pp. 1040 - 1046 |
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| Main Author | |
| Format | Journal Article |
| Language | English Japanese |
| Published |
15.01.1996
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| Online Access | Get full text |
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| Summary: | A new dynamical correlation functional is constructed subject to a small number of simple, yet key, requirements not all satisfied by existing functionals in the literature. The new functional gives good atomic correlation energies, and, in conjunction with previous gradient-corrected exchange functionals and exact-exchange mixing, excellent thermochemistry in the G2 benchmarks of Pople and co-workers. |
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| ISSN: | 0021-9606 1089-7690 |
| DOI: | 10.1063/1.470829 |