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Volumn 137, Issue 1, 2012, Pages

On the accuracy of frozen density embedding calculations with hybrid and orbital-dependent functionals for non-bonded interaction energies

Author keywords

[No Author keywords available]

Indexed keywords

ERROR CANCELLATION; EXACT EXCHANGE; EXCHANGE ENERGY; EXCHANGE-CORRELATION FUNCTIONALS; FROZEN DENSITY; FUNCTIONALS; INTERACTING SYSTEM; NON EQUILIBRIUM; NON-ADDITIVE; NONBONDED INTERACTION; TOTAL ENERGY; TOTAL INTERACTION ENERGY;

EID: 84863697684     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4730748     Document Type: Article
Times cited : (22)

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    • See supplementary material at E-JCPSA6-137-045225 for a table with the supermolecular KS interaction energies and the perturbation theory expansion of the embedding energy error for hybrid functionals.
    • See supplementary material at http://dx.doi.org/10.1063/1.4730748 E-JCPSA6-137-045225 for a table with the supermolecular KS interaction energies and the perturbation theory expansion of the embedding energy error for hybrid functionals.


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