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Q: What would be the best tool to simulate FTIR spectra of molecules?

Mateus AugustoI tried to simulate a spectrum of a porphyrin using the orca 5.0.4 program, calculating the frequencies and simulating the spectrum with the orca_mapspc program from the orca package, however the spectrum did not resemble the experimental one even using the recommended exchange and correlation fu...

quantum-espresso orca spectroscopy ftir infrared

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