Hello Developers,
I am new to Psi4, and have installed it through conda. Everything, that I’ve checked so far, seem to work fine. Except for the following input
#! CASSCF/6-31G** energy point
molecule {
O
H 1 1.00
H 1 1.00 2 103.1
}
set {
scf_type pk
basis 6-31G**
reference rhf
restricted_docc [1, 0, 0, 0]
active [3, 0, 1, 2]
}
casscf_energy = energy(‘casscf’)
energy, wfn = energy(‘scf’, return_wfn=True)
fchk_writer = psi4.FCHKWriter(wfn)
fchk_writer.write(‘output.fchk’)
I was unable to generate the formatted checkpoint file. The following is the error message:
Traceback (most recent call last):
File “”, line 29, in
TypeError: ‘float’ object is not iterable
I’m not acquainted with Python either. I’m using the python from the conda install. Need your help.
Regards,
Pradipta