Hi all,
I could not find a similar error so I am opened one. I am trying to run a geometry optimization with a fixed dihedral, followed by a single point energy calculation. I have a fresh install of psi4 (v1.7+6ce35a5 + python 3.8, both via conda). However, when I run the following line:
psi4 -i input.in -o output.out -n 8 --memory 16gb
I get the following error:
Error: option FIXED_DIHEDRAL is not contained in the list of available options.
My input file looks like this:
########################################
# psi4 geom opt (dih frozen) + single point
memory 16gb
output = "psi4_etha_0.xyz"
molecule mol {
0 1
C 1.0433548252 0.0312125123 -0.0005155246
H -0.0498067967 -0.1685358705 -0.0007656358
H 1.4866314077 -0.4439239186 -0.9019882542
H 1.4864366042 -0.4451190006 0.9004229503
C 1.3142277048 1.5391153386 0.0005151539
H 0.3589310913 2.1068379644 0.0007896234
H 1.8953679886 1.8314628011 -0.9004357710
H 1.8951737650 1.8302655349 0.9019777986
}
# Fixing dihedral term
dihedral_string = "2 1 5 6 0"
set optking {
fixed_dihedral = $dihedral_string
}
########################################
# Geometry Optimization
basis {
assign 6-31+G*
}
set {
guess sad
scf_type df
g_convergence gau_tight
}
psi4.optimize("mp2")
mol.save_xyz_file(output, False)
########################################
# Single-point energy calculation
basis {
assign O aug-cc-pVQZ
assign N aug-cc-pVQZ
assign H aug-cc-pVQZ
assign C aug-cc-pVQZ
assign P aug-cc-pVQZ
assign S aug-cc-pVQZ
}
set guess sad
set scf_type df
e = energy("mp2")
econv = e * psi_hartree2kcalmol
psi4.print_out("E [kcal/mol]: %10.6f\n" % (econv))
I mostly use Gaussian so I am a bit new to Psi4. Any inputs or corrections would be greatly appreciated.
Thanks!