Frequently Asked Questions

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 (will.gerrard@bristol.ac.uk) and ill try and answer your question.