Plotting UVVis spectrum from ORCA CASSCF calculation with Octave

Описание к видео Plotting UVVis spectrum from ORCA CASSCF calculation with Octave

I show a simple Octave script for reading and plotting UVVis transition data from a CASSCF calculation. With minor modifications this script can be used to plot IR, circular dichroism or other kinds of spectral data as well.

Комментарии

Информация по комментариям в разработке