Which DFT program should i use ?
You can use either Gaussian or ORCA, but we recommend ORCA as it is freely available. For most applications the choice of software will make little difference.
Why should i install machine learning libraries ?
For a lot of common computational NMR applications, IMPRESSION models can replace the DFT NMR calculation, saving you hours of CPU time.
I have a question not listed here
Email (firstname.lastname@example.org) and ill try and answer your question.