The extended Koopmans' theorem: vertical ionization potentials from natural orbital functional theory

The Journal of Chemical Physics
M PirisJ M Ugalde

Abstract

The Piris natural orbital functional, PNOF5, has been used to predict vertical ionization potentials of a selected set of 30 organic and inorganic spin-compensated molecules by means of the extended Koopmans' theorem. Electron affinities of 10 selected radicals have also been estimated as the inverse of the ionization potentials of the anionic species, calculated at the experimental geometries of the neutral radicals. The basis set limit effects have been assessed by inspecting the data obtained for the Dunning's basis set series cc-pVXZ and aug-cc-pVXZ (X = D, T, Q, 5). The performance of the PNOF5 is established by carrying out a statistical analysis of the mean absolute errors (MAEs) with respect to the experiment values. The calculated PNOF5 ionization potentials and electron affinities agree satisfactorily with the corresponding experimental data, with MAEs smaller than 0.5 eV.

References

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Citations

May 13, 2014·Journal of Chemical Theory and Computation·Uğur Bozkaya
Aug 21, 2013·The Journal of Chemical Physics·M Piris
Dec 24, 2013·The Journal of Chemical Physics·M PirisX Lopez
Nov 18, 2015·Journal of Chemical Theory and Computation·Y ShinoharaE K U Gross
Aug 10, 2015·The Journal of Chemical Physics·Iris TheophilouNicole Helbig
Jan 30, 2016·Chemistry : a European Journal·Mario PirisJesus M Ugalde
Oct 4, 2018·Journal of Computational Chemistry·Christine E SchulzDimitrios A Pantazis
Feb 1, 2020·Journal of Computational Chemistry·Yonghao Gu, Xin Xu
Jan 9, 2017·The Journal of Chemical Physics·Ion Mitxelena, Mario Piris
Apr 23, 2020·Bioinorganic Chemistry and Applications·Djafarou Ngouh PajoudoroDésiré Bikele Mama

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Software Mentioned

KT
EKT
PNOF5
PNOF2
PNOFID

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