[QE-users] BLYP hybrid functional

[Michal Krompiec]

Dear Mohamed,
No it isn’t, BLYP is a GGA. TD-DFT with hybrids is implemented only for
molecules (0D, gamma only).
Best,
Michal Krompiec, Merck KGaA

On Sat, Nov 14, 2020 at 12:51 PM Mohamed Ahmed Abd-Elati <maa at niles.edu.eg>
wrote:

> Dear all
> I want to calculate the absorption coefficient for graphene flake using
> TD-B3LYP. Is B3LYP equivalent to BLYP in quantum esspresso?, and where can
> finding pseudopotentials related to BLYP hybrid functional?
> Thanks in advanced
> *Mohammed A. Abdelati*
> *Assistant Lecturer*
> Laser Applications in Metrology Photochemistry and Agriculture (LAMPA)
> Department, National Institute of Laser Enhanced Sciences (NILES), Cairo
> University, Giza, Egypt.
> Mobile   +20 1009752922
> Home    +201152605076
> E-mail    ma1986ff at yahoo.com
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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