MintsHelper did not match c++ signature

memory 250 mb molecule h2o { O H 1 0.96 H 1 0.96 2 104.5 } set basis sto-3g energy('scf') mints = MintsHelper()


n error has occurred python-side. Traceback (most recent call last):

  File "", line 33, in 

ArgumentError: Python argument types in
did not match C++ signature:
    __init__(P7_object, N5boost10shared_ptrIN3psi8BasisSetEEE)

Installed PSI4 via Anaconda on Debian Jessie. Installed versions: “psi4-0.5.360-py27_g6326d37” and “psi4-1.0rc1-py27_g87d264f,” but both error out when calling mintshelper. Should I compile from github or anything simple I can edit?


Slightly obscured, but the error shows that the signature requires a BasisSet object:

scf_e, scf_wfn = energy('scf', return_wfn=True)
mints = MintsHelper(scf_wfn.basisset())

Where was this code snippet from?

I just added mintshelper to the first tutorial input file for water, guess I did it incorrectly! Sorry for taking your time for something trivial.

No worries. For more advanced Psi4/Python examples you can start here.