| 3:59:26 PM PST - Wed, Dec 16th 2015 |
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Hello all,
I'm trying to work with anharmonic spectra calculated by the nwchem, however, opening ecce.out I'm getting only the harmonic approximation. Do you have any idea if it is possible to get anharmonic corrections into ecce as well? If not, do you have any suggestions for a program that can read nwchem output and work with them?
I have tried also Avogadro (also version 2), but I get "could not read file" error, and Chemcraft - which recognizes only the harmonic approximation as well.
I would be grateful for any suggestions (in the longer term scale also for suggestions how to build my own code/extend the existing ones if nothing is available).
Thank you.
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