NRVS Generator

DFT to PVDOS








This tool's purpose is to generate PVDOS data from DFT calculations. You can choose the atomic number to calculate PVDOS for or provide a space-separated set of indices and enter experimental linewidth (in most programs the atom numbers will be 1-indexed). This tool works with vibrational frequency calculations from: ADF, DALTON, Firefly, GAMESS, Gaussian, Jaguar, Molcas, Molpro, MOPAC, NWChem, ORCA, Psi4, Q-Chem, Turbomole.