How to calculate Raman spectra theoretically using .cif file as input? I want to calculate Raman spectra and IR spectra theoretically. Kindly suggest me, what will be my next step? Is there any free licence software for this purpose?
Mr. Rudra,
If you have an interest, in particular, of free of charge programs/softwares, then the requested computation can be carried out by:
1. You should open your *.cif by Mercury (http://www.ccdc.cam.ac.uk/mercury/)(atatchment step 1)
2. The file should be saved as *.mol2, *.mol or *.pdb file/s.
3. These files (in point 2) can be opened by Gabedit (http://gabedit.sourceforge.net) (attachment step 2). By Gabedit you can create an input for computation by Gamess-US program package (quantum chemical program package, http://www.msg.ameslab.gov/gamess/), which allowing you to compute the requested data. An example is namely shown as attachment.
4. The output file from Gamess-US, containing your computed data can be visualized (attachment step 3) by Gabedit as well.
NB! All the softwares/program packages mentioned herein, i.e. Mercury, Gabedit and Gamess-US are fully free of charge!.
Dear Bojidarka B. Ivanova,
It doesn't work for me. Do i need to have access to cluster ? Because whenever I tried to add job in GamessQ it always shows an error. Could be please about this . Thank you
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