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Author Jin, Yifan ♦ Bartlett, Rodney J.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ ACCURACY ♦ APPROXIMATIONS ♦ ATOMIZATION ♦ COMPUTER-AIDED MANUFACTURING ♦ CORRELATIONS ♦ DENSITY FUNCTIONAL METHOD ♦ EXCITATION ♦ IONIZATION ♦ RYDBERG STATES
Abstract This manuscript presents the second, consistent density functional in the QTP (Quantum Theory Project) family, that is, the CAM-QTP(01). It is a new range-separated exchange-correlation functional in which the non-local exchange contribution is 100% at large separation. It follows the same basic principles of this family that the Kohn-Sham eigenvalues of the occupied orbitals approximately equal the vertical ionization energies, which is not fulfilled by most of the traditional density functional methods. This new CAM-QTP(01) functional significantly improves the accuracy of the vertical excitation energies especially for the Rydberg states in the test set. It also reproduces many other properties such as geometries, reaction barrier heights, and atomization energies.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-07-21
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 145
Issue Number 3


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