Hi,
I tried to run the following input file
memory 3000 mb
molecule f {
0 2
f 0.0 0.0 0.0
units angstrom
}
set basis cc-pVTZ
set reference uhf
set scf_type df
set freeze_core True
set MP2_TYPE df
energy(‘mp2’)
opt(‘mp2’)
frequency(‘mp2’)
After received optimization complete, I got output like
Traceback (most recent call last):
File “…psi4”, line 269, in
exec(content)
File “”, line 35, in
File “…driver.py”, line 1774, in frequency
H, wfn = hessian(lowername, return_wfn=True, molecule=molecule, **kwargs)
File “…driver.py”, line 1448, in hessian
G, wfn = gradient(lowername, molecule=moleculeclone, return_wfn=True, **kwargs)
File “…driver.py”, line 638, in gradient
wfn = procedures[‘gradient’][lowername](lowername, molecule=molecule, **kwargs)
File …proc.py", line 165, in select_mp2_gradient
return func(name, **kwargs)
File “…proc.py”, line 1684, in run_dfocc_gradient
“RIFIT”, core.get_global_option(“BASIS”))
File “…python_helpers.py”, line 99, in pybuild_basis
psibasis = core.BasisSet.construct_from_pydict(mol, basisdict, puream)
RuntimeError:
Fatal Error: CoordEntry::basisset: Basisset not set for F and type of DF_BASIS_CC
Error occurred in file: …coordentry.cc on line: 134
The most recent 5 function calls were:
…
What would be the reason for this issue? notice with ub3lyp method for atom or ri-mp2 for closed-shell molecule, the calculation could run normally. Thanks!