How to get calculation result directly in python?

1

Dear All,
I am new bie of psi4. I would like to get quantum chemical profiles of small molecules. Such as energy, dipole moment etc.
I could get these result from output file when I set ‘psi4.core.set_output_file(‘out.dat’, True)’.

But I could not get these result directly in python.
Are there any methods or settings to get them?
Any advice or suggestion are appreciated.

Kind regards,
Taka

2

I think this may be what you are looking for:

http://psicode.org/psi4manual/1.2/psithoninput.html#psi-variables

1 Like
3

Hi Danielhmm,
That makes sense.
Thank you for your prompt reply.

Taka