This tutorial covers plotting vibrational spectra, but other types of spectra are possible with the output files from quantum chemical programs After opening an output file that has been run with the ...

ABSTRACT: Quantum chemical calculation was correlated with geometrical structure and total energy of fluoxetine and its five derivatives. Theoretical vibrational frequencies and geometric parameters ...

Now you need to give your user permission to execute docker commands, otherwise you will need to run everything from now on using sudo. For giving those permissions ...