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Browsing Chemistry & Biochemistry by Author "Beste, Ariana"

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Direct ΔMBPT(2) method for ionization potentials, electron affinities, and excitation energies using fractional occupation numbers 

Beste, Ariana; Vazquez-Mayagoitia, Alvaro; Ortiz, J. V.; Ortiz, Joseph V. (2020-01-16)
A direct method (D-ΔMBPT(2)) to calculate second-order ionization potentials (IPs), electron affinities (EAs), and excitation energies is developed. The ΔMBPT(2) method is defined as the correlated extension of the ΔHF ...