Graduate Software for cross section calculations using .cif files

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There is a need for software that can calculate cross sections using .cif files, but options are limited. Mercury is mentioned as a free tool for visualizing .cif files, although it only calculates X-ray diffraction (XRD) spectra. The discussion raises the question of what specific type of cross section is being sought, indicating a potential gap in available software solutions. The focus appears to be on optical cross sections, which may not be supported by existing tools like Mercury. Overall, users are seeking more comprehensive software options for cross section calculations beyond what is currently available.
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Is there any software available to calculate cross section using .cif file?
 
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What kind of cross section? Probably not going to be the answer, but Mercury is free and excellent for visualizing .cif files. It only calculates XRD spectra.
 
crashcat said:
What kind of cross section? Probably not going to be the answer, but Mercury is free and excellent for visualizing .cif files. It only calculates XRD spectra.
Optical crossection
 

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