Performance of Range Separated Density Functional in Solvent Continuum: Tuning Long‐range Hartree–Fock Exchange for Improved Orbital Energies

2019 ◽  
Vol 41 (4) ◽  
pp. 295-304 ◽  
Author(s):  
Abhijit Boruah ◽  
Manash Protim Borpuzari ◽  
Rahul Kar
Keyword(s):  
Long Range ◽  
Density Functional ◽  
Hartree Fock ◽  
Orbital Energies

Prediction of the photoelectron spectrum for XPY2 (X = H, F, Cl; Y = O, S) type of molecules by ab initio and DFT methods

2006 ◽  
Vol 84 (1) ◽  
pp. 5-9 ◽  
Author(s):  
Didier Bégué ◽  
Jean-marc Sotiropoulos ◽  
Claude Pouchan ◽  
Daisy Y Zhang
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Radical Cations ◽  
Dft Methods ◽  
Functional Theory ◽  
Hartree Fock ◽  
Orbital Energies ◽  
Koopmans Theorem ◽  
Vertical Ionization Potentials ◽  
Hybrid Density Functional

The present study reports the theoretical vertical ionization potentials (IPs) for all the valence electrons in six XPY2 molecules by utilizing the corrected orbital energies calculated with three theoretical methods, namely, the ab initio Hartree–Fock (HF), and both the pure and hybrid density functional theory (DFT) methods at, respectively, the BLYP/6-311+G* and B3lYP/6-311+G* levels of theory. Evaluation of the numerical corrections to the orbital energies was achieved by comparisons with the IP values obtained via explicit computation of the energy differences between the neutral molecules and the corresponding radical cations (the ΔSCF method) and shows values from –0.9 to –1.9 eV for the HF, and positive values from 2.9 to 3.9 eV and from 1.8 to 2.4 eV for the pure and hybrid DFT methods, respectively. In contrast to the orbital energies, the ΔSCF method is shown to give consistent values among the three methods, as well as reasonable agreement with the experimental IP values.Key words: ionization potential, phosphorane, Koopmans' theorem, Janak's theorem.

Excitation energies expressed as orbital energies of Kohn–Sham density functional theory with long‐range corrected functionals

2020 ◽  
Vol 41 (14) ◽  
pp. 1368-1383 ◽  
Author(s):  
Kimihiko Hirao ◽  
Bun Chan ◽  
Jong‐Won Song ◽  
Kamala Bhattarai ◽  
Subrata Tewary
Keyword(s):  
Density Functional Theory ◽  
Long Range ◽  
Density Functional ◽  
Excitation Energies ◽  
Functional Theory ◽  
Orbital Energies

Coupling of Short-range Density-functional with Long-range Post-Hartree-Fock Methods

2010 ◽  
Vol 224 (3-4) ◽  
pp. 481-491 ◽  
Author(s):  
Erich Goll ◽  
Hans-Joachim Werner ◽  
Hermann Stoll
Keyword(s):  
Long Range ◽  
Short Range ◽  
Density Functional ◽  
Hartree Fock ◽  
Range Density

Range separated hybrid density functional with long-range Hartree-Fock exchange applied to solids

2007 ◽  
Vol 127 (5) ◽  
pp. 054101 ◽  
Author(s):  
Iann C. Gerber ◽  
János G. Ángyán ◽  
Martijn Marsman ◽  
Georg Kresse
Keyword(s):  
Long Range ◽  
Density Functional ◽  
Hartree Fock ◽  
Hybrid Density Functional
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