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 <m...@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 ma198...@yahoo.com > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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