Releases: lopesth/sp3ctrum
Releases · lopesth/sp3ctrum
Sp3ctrum P4tronum 1.0.2
UV-vis Sp3ctrum P4tronum
UV-vis spectra simulation program from oscillator strength results. This program uses output files from the Gaussian quantum chemistry package and performs gaussian convolutions to simulate any UV-vis spectrum. This code aids molecular dynamics simulations to study the overall contribution to the UV-vis spectrum from the selected frames. It enables both overlaid and separated spectra.