Thank you,
Firstly, I will follow the guidelines, and truly sorry for not doing that earlier.
The version I am using is,
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.3.2 release
Git: Rev {HEAD} ecbda83
Secondly, I do not know how to optimize the geometry, and do the frequency calculation together. Along with this, how can I generate the .fchk file of this calculation.
I am from ‘G’ environment where the .chk generated can be converted to .fchk which I used for Multiwfn or NCIPlot.
So, I asked in an earlier post " Optimize and Frequency with formatted check point " where it was mentioned. I just tried my best to coalesce all of those. This is where I made the mistake. I am still dumb for those last keywords.
Can you correct them?
I am uploading the full input,
molecule {
0 2
F 0.00000 0.00000 -2.20530
F 0.91060 -1.37550 0.13220
C 0.00000 0.00000 3.49460
H -0.58980 -0.89090 3.69750
H 1.06780 -0.06540 3.69000
Ge 0.00000 0.00000 -0.45540
}
basis {
assign H cc-pvtz
assign aug-cc-pvtz
}
df_basis_mp2 {
assign H cc-pvtz-ri
assign aug-cc-pvtz-ri
}
set {
scf_type df
reference uhf
freeze_core true
guess sad
}
set {
geom_maxiter 150
G_convergence GAU_TIGHT
opt_coordinates both
print_trajectory_xyz_file true
final_geom_write true
}
e , wfn = optimize('MP2' , return_wfn=True)
frequencies ('MP2', return_wfn=True)
frequencies('MP2', ref_gradient=wfn.gradient)
fchk_writer = psi4.core.FCHKWriter(wfn)
fchk_writer.write('output.fchk')