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Capturing static and dynamic correlations by a combination of projected Hartree-Fock and density functional theories
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10.1063/1.4796545
/content/aip/journal/jcp/138/13/10.1063/1.4796545
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/13/10.1063/1.4796545

Figures

Image of FIG. 1.
FIG. 1.

Occupation numbers of alternative densities in terms of the eigenvalues of the charge density matrix.

Image of FIG. 2.
FIG. 2.

Dissociation curves comparing results from SUHF+TPSS[ ] with standard methods. All SUHF+TPSS calculations use d = 31.68 and C(0, 0) = −0.22 while KSUHF+TPSS[u] uses d = 1.21 and C(0, 0) = 12.28.

Tables

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Table I.

Singlet-triplet splittings (in kcal/mol) for different approximations using the cc-pVTZ basis. The energies are given by E S E T , ME is the mean error (theory − experiment), MAE the mean absolute error, and TMM denotes trimethylenemethane. The experimental data were taken from Refs. 53–56 .

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/content/aip/journal/jcp/138/13/10.1063/1.4796545
2013-04-01
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Capturing static and dynamic correlations by a combination of projected Hartree-Fock and density functional theories
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/13/10.1063/1.4796545
10.1063/1.4796545
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