You can find the answer in this paper: Osman Baris Malcioglu, Ralph Gebauer, Dario Rocca, Stefano Baroni, "turboTDDFT – A code for the simulation of molecular spectra using the Liouville–Lanczos approach to time-dependent density-functional perturbation theory", Computer Physics Communications 08/2011; 182(8):1744-1754. DOI:10.1016/j.cpc.2011.04.020
As I have previously reported in the '[Pw_forum] Optical Properties Problem', you have to perform Lanczos calculations in 3 directions (X,Y,Z) in order to obtain S (the oscillator strength) which is proportional to the absorption coefficient. See the documentation of TDDFPT and the examples provided together with the code. Use units=2 in order to obtain the absorption coefficient as a function of the wavelength in nm. HTH I. On 2015-06-10 09:49, Amreen Bano wrote: > I have got the Chi vs Omega plot but I want to calculate the > absorption spectra with wave number. > how do i get it. > Thanks in advance. > > -- > > Amreen Bano > Department of Physics, > Barkatullah University, > Bhopal-462 026 > INDIA > +91-9993515955 > [email protected] > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Dr. Iurii TIMROV Postdoctoral Researcher SISSA - International School for Advanced Studies Condensed Matter Sector Via Bonomea n. 265, Trieste 34151, Italy (+39) 04 03 78 74 77 http://people.sissa.it/~itimrov/ _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
