Hi,
I am very new to PSI4 and also I am not really a pyhsical chemist and trying to reproduce some benchmark tests from a paper that my team is interested in.
I am testing both PSI4 and Jaguar but somehow, PSI4 takes almost 24 hours for one single frequency calculation while Jaguar takes only 30 minutes with the same basis set and resources. I don’t believe PSI4 is supposed to be this slow.
Especially, it gets stuck with this message “140 displacements needed.”
Would this related to the symmetry that I set in the geometry? PCM forces user to specify the symmetry and I was not sure what to put…
Also, when I look at the CPU usage, it takes the full CPU without PCM while it takes only one thread with PCM. Is it because PCM in PSI4 is not opimized/parallelized?
Can anyone please see what is wrong with my script?
import os
import psi4
psi4.core.set_output_file(‘output.dat’, False)
psi4.core.set_num_threads(12)
psi4.set_memory(‘16 GB’)
print(‘You are using {} threads.’.format(psi4.core.get_num_threads() ))
mol = psi4.geometry("""
symmetry c1
C 4.4314 1.0413 1.4383
S 4.5445 -0.3623 0.2710
C 2.7974 -0.9102 0.2525
C 1.8404 0.0654 -0.4391
C 0.4350 -0.5302 -0.5327
O 0.2521 -1.7226 -0.7391
N -0.5779 0.3888 -0.3818
C -1.9693 0.2024 -0.4402
C -2.5810 -1.0373 -0.6829
N -2.6479 1.3397 -0.2362
C -3.9712 -1.0679 -0.7092
C -3.9829 1.2789 -0.2672
C -4.6979 0.1055 -0.4984
H 5.4516 1.3928 1.6148
H 4.0005 0.7206 2.3927
H 3.8448 1.8703 1.0307
H 2.4718 -1.1061 1.2808
H 2.7811 -1.8664 -0.2767
H 1.8256 1.0310 0.0795
H 2.1933 0.2574 -1.4604
H -0.3320 1.3550 -0.2038
H -1.9765 -1.9193 -0.8393
H -4.4829 -2.0086 -0.8939
H -4.5017 2.2207 -0.0973
H -5.7831 0.1127 -0.5124
units Angstrom
“”")
print(“Optimizing geometry…”)
psi4.optimize(‘b3lyp-d3/6-31G(d)’, molecule=mol)
psi4.set_options({
‘basis’:‘6-311+G(d,p)’,
‘scf_type’:‘df’,
‘pcm’: True,
‘pcm_scf_type’: ‘total’,
})
psi4.pcm_helper("""
Units = Angstrom
Medium {
SolverType = IEFPCM
Solvent = Water
}
Cavity {
RadiiSet = UFF
Type = GePol
Scaling = False
Area = 0.3
Mode = Implicit
}
“”")
print(‘Calculating single point energy…’)
E, wfn = psi4.frequency(‘b3lyp-d3/6-311+G(d,p)’, return_wfn=True)