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Derivation of the dispersion energy as an explicit density- and exchange-hole functional
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10.1063/1.3077939
/content/aip/journal/jcp/130/8/10.1063/1.3077939
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/8/10.1063/1.3077939
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Table I.

Isotropic static dipole polarizabilities and system-system dispersion coefficients. The methods in the third to fifth column are uncoupled Hartree-Fock (UHF), time-dependent Hartree-Fock (TDHF), and the Xhole approximation of the uncoupled response function in Eq. (9). For the Xhole method polarizabilities and coefficients are implicitly defined in Eq. (12). The mean excitation energy has been set to in each case. The Dunning aug-cc-pVQZ basis set has been used for the rare gas atoms, and the aug-cc-pVTZ basis set was used in all other cases. All values are in a.u.

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/content/aip/journal/jcp/130/8/10.1063/1.3077939
2009-02-24
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Derivation of the dispersion energy as an explicit density- and exchange-hole functional
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/8/10.1063/1.3077939
10.1063/1.3077939
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