PRISMA - software that reads ORCA (versions 4 & 5) output file, extract IR frequencies, apply Lorentz convolution, and creates new csv file with infrared transmitance data in range 400-4000cm^-1. main functions: abrir arquivo => open .out ORCA file generate IR spectrum with lorentzian convolution find negative frequencies create batch file: it can read multiple folder structure and convert .out -> csv files (this function needs to be improved for reading any data folder structure, it's hardcoded for my specific structure)
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Software for ORCA DFT Infrared data extraction, spectrum vizualization and csv export
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