I am trying to do a frequency calculation and also get the thermodynamic corrections. This is my input file.
memory 48 Gb
molecule sco {
2 1
Fe -0.8927096298 7.8573022815 14.2264600261
N -0.7386040277 9.6912294368 15.1577449739
H 0.1349346868 9.8803952771 15.6582160656
H -0.7790336546 10.3959795165 14.4146724473
N -2.8753826910 8.2293349715 14.5853548724
N -1.2515212753 5.9761767639 13.5033091293
H -1.8748837923 5.9390026852 12.6906624631
H -0.3694636100 5.5771086727 13.1674937090
N -0.6518062206 6.7848375242 15.9350501554
N 1.1042588792 7.7348595927 13.8298824651
H 1.6580081246 7.7793164514 14.6903144923
H 1.3598340664 6.8421713367 13.3938146262
N -0.8803414777 8.7557336218 12.3992058235
C -1.8976242063 9.8944094131 16.0689605133
H -2.0842620738 10.9598311709 16.2596997333
H -1.6618845365 9.4285580764 17.0350921073
C -3.1147736335 9.2373283577 15.4683654447
C -4.4095526521 9.6389445950 15.8121349800
H -4.5440669407 10.4581597032 16.5167134943
C -5.5065737118 8.9886900334 15.2435406141
H -6.5221309637 9.2851313123 15.5013641467
C -5.2683626313 7.9609855731 14.3255689446
H -6.0835195174 7.4288023263 13.8396142098
C -3.9508279973 7.6213560965 14.0244946307
H -3.7462525072 6.8398576275 13.2972295114
C -1.7742005184 5.1019880874 14.5933664660
H -1.6032140050 4.0384995871 14.3801575104
H -2.8592305412 5.2493086300 14.6697330493
C -1.1099774047 5.5044572180 15.8871410991
C -0.9716288986 4.6237622923 16.9634466996
H -1.3488351380 3.6062589339 16.8743596175
C -0.3439763515 5.0613753303 18.1324824177
H -0.2284054542 4.3914734191 18.9831397958
C 0.1488787105 6.3694590605 18.1771228506
H 0.6625172325 6.7554215391 19.0552540775
C -0.0198940493 7.1900123069 17.0628534747
H 0.3750352502 8.2032182276 17.0684178224
C 1.4891680401 8.8516394796 12.9238133047
H 2.4303896756 8.6523027369 12.3946268686
H 1.6433970400 9.7444140057 13.5457924793
C 0.3604190950 9.0998117462 11.9529025840
C 0.5671498255 9.6704041760 10.6946027202
H 1.5793257378 9.9163790903 10.3774744461
C -0.5300901413 9.9134267338 9.8636826160
H -0.3908333936 10.3581261079 8.8794567454
C -1.8050996840 9.5652461904 10.3200029954
H -2.6918702751 9.7288973344 9.7109070059
C -1.9356136478 8.9896091614 11.5835171545
H -2.9109806057 8.6978171161 11.9608184029
}
b3lyphfx10 = {
“name”: “b3lyp_hfx10”,
“x_functionals”: {“GGA_X_B88”: {“alpha”: 0.81}, “LDA_X”: {“alpha”: 0.09}},
“x_hf”: {“alpha”: 0.10},
“c_functionals”: {“GGA_C_LYP”: {“alpha”: 0.81},“LDA_C_VWN_RPA”: {“alpha”: 0.19}}
}
set globals {
basis def2-tzvp
reference rhf
mp2_type df
maxiter 500
scf_type df
PRINT_MOS True
guess sad
}
set t 300.0
wfn = psi4.core.Wavefunction.from_file(“wfn.180.npy”)
sco_e, sco_wfn = freq(‘scf’, dft_functional=b3lyphfx10, molecule=sco, ref_gradient=wfn.gradient(), return_wfn=True)
print(get_variable(‘enthalpy correction’))
print(get_variable(‘enthalpy’))
print(get_variable(‘thermal energy correction’))
print(get_variable(‘thermal energy’))
print(get_variable(‘gibbs free energy correction’))
print(get_variable(‘gibbs free energy’))
print(get_variable(‘zpve’))
The output file shows this error:
hessian() using ref_gradient to assess stationary point.
Traceback (most recent call last):
File “/home/miniconda/envs/psi4_1.3.2/bin/psi4”, line 287, in
exec(content)
File “”, line 88, in
File “/home/miniconda/envs/psi4_1.3.2/lib//python3.7/site-packages/psi4/driver/driver.py”, line 1464, in frequency
H, wfn = hessian(name, return_wfn=True, molecule=molecule, **kwargs)
File “/home/miniconda/envs/psi4_1.3.2/lib//python3.7/site-packages/psi4/driver/driver.py”, line 1259, in hessian
translations_projection_sound, rotations_projection_sound = _energy_is_invariant(G0)
File “/home/miniconda/envs/psi4_1.3.2/lib//python3.7/site-packages/psi4/driver/driver.py”, line 118, in _energy_is_invariant
stationary_point = gradient.rms() < stationary_criterion # 1.e-2 pulled out of a hat
AttributeError: ‘NoneType’ object has no attribute ‘rms’
Printing out the relevant lines from the Psithon → Python processed input file:
core.set_global_option(“SCF_TYPE”, “df”)
core.set_global_option(“PRINT_MOS”, “True”)
core.set_global_option(“GUESS”, “sad”)
core.set_global_option(“T”, 300.0)
wfn = psi4.core.Wavefunction.from_file(“wfn.180.npy”)
→ sco_e, sco_wfn = freq(‘scf’, dft_functional=b3lyphfx10, molecule=sco, ref_gradient=wfn.gradient(), return_wfn=True)
print(get_variable(‘enthalpy correction’))
print(get_variable(‘enthalpy’))
print(get_variable(‘thermal energy correction’))
print(get_variable(‘thermal energy’))
print(get_variable(‘gibbs free energy correction’))
Psi4 stopped on: Friday, 17 February 2023 03:37PM
Psi4 wall time for execution: 0:00:00.61
*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at GitHub - psi4/psi4: Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python.
Could someone please help me fix this error? Thank you so much!