Hello!
I’m trying to compute and output the normal modes for methanol to the Molden normal modes, but I’m either misunderstanding the instructions or they aren’t working.
I run:
import psi4
psi4.core.set_output_file('output.dat', False)
ch3oh = psi4.geometry("""
C
O 1 1.0700
H 1 1.0700 2 109.47
H 1 1.0700 2 109.47 3 240.00
H 1 1.0700 2 109.47 3 120.00
H 2 0.9700 1 109.47 3 60.00
""")
psi4.energy('WB97X/cc-pvdz')
psi4.optimize('WB97X/6-311++G(d,p)', molecule=ch3oh)
scf_e, scf_wfn = psi4.frequency('WB97X/6-311++G(d,p)', molecule=ch3oh, return_wfn=True, normal_modes_write=True)
It runs, it calculates all 21 required displacements, but no output file is generated other than the output.dat which doesn’t contain the Molden-formatted normal modes? I’m not sure what I’m doing wrong.
I’m following (I thought) the instructions here: http://www.psicode.org/psi4manual/1.3.2/psiapi.html#III.-Geometry-Optimization-and-Vibrational-Frequency-Analysis