Hello Everyone,
I have a question about open-shell SAPT computation in manual advanced example.
I am running below input then I meet the error massege:
RuntimeError:
Fatal Error: This is a RHF SAPT constructor. Pair those electrons up cracker!
my input (same manual):
molecule {
0 2
O 0.000000 0.000000 0.000000
O 0.000000 2.503900 0.000000
H 0.000000 -0.424700 -1.839500
–
0 1
O 0.000000 0.000000 6.000000
H 0.000000 1.431500 4.890600
H 0.000000 -1.431500 4.890600
units bohr
symmetry c1
no_reorient
no_com
}
dimer = psi4.get_active_molecule()
set {
reference uhf
scf_type df
basis cc-pVDZ
df_basis_sapt cc-pVDZ-ri
guess sad
}
dimer = psi4.get_active_molecule()
set df_ints_io save
psi4.IO.set_default_namespace(‘dimer’)
Edim, wfn_dimer = energy(‘scf’,molecule=dimer,return_wfn=True)
set df_ints_io load
monomerA = dimer.extract_subsets(1,2)
psi4.IO.change_file_namespace(97, ‘dimer’, ‘monomerA’)
psi4.IO.set_default_namespace(‘monomerA’)
set {
stability_analysis follow
}
EmonA, wfn_monA = energy(‘scf’,molecule=monomerA,return_wfn=True)
monomerB = dimer.extract_subsets(2,1)
psi4.IO.change_file_namespace(97, ‘monomerA’, ‘monomerB’)
psi4.IO.set_default_namespace(‘monomerB’)
set {
stability_analysis none
}
EmonB, wfn_monB = energy(‘scf’,molecule=monomerB,return_wfn=True)
psi4.IO.change_file_namespace(97, ‘monomerB’, ‘dimer’)
psi4.IO.set_default_namespace(‘dimer’)
psi4.sapt(wfn_dimer,wfn_monA,wfn_monB)
So I am beginner for psi4, i don’t know how to solve this problem… very happy to help me…
Best regards
omert