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- Thu Mar 01, 2018 12:31 pm
- Forum: Response calculations
- Topic: Nonlinear response calculations with PBE functional
- Replies: 2
- Views: 3484
Nonlinear response calculations with PBE functional
Dear all, I recently started using ABINIT to calculate Raman spectra of nanoporous materials, as this can be done efficiently via the DFPT formalism. Performing linear response calculations at the PBE-D3(BJ) level of theory (ixc=11, vdw_xc=7), I could accurately reproduce phonon and IR spectra obtai...