Thank you so much for answering me.
I got the following error when running the program for this molecule (COC(=O)C@@HCCSC):
To start psi4 job, run: psi4 psi4-mol00000004.opt -n 2
The HOMO - LUMO gap is 0.02278216 hartree
1 molecule converted
24 audit log messages
To start psi4 job, run: psi4 psi4-mol00000000.opt -n 2
An error has occurred python-side. Traceback (most recent call last):
File “”, line 54, in
File “/opt/psi4conda/share/psi4/python/driver.py”, line 405, in energy
return driver_cbs._cbs_gufunc(energy, name, ptype=‘energy’, **kwargs)
File “/opt/psi4conda/share/psi4/python/driver_cbs.py”, line 1557, in _cbs_gufunc
ptype_value, wfn = func(method_name, return_wfn=True, molecule=molecule, **kwargs)
File “/opt/psi4conda/share/psi4/python/driver.py”, line 446, in energy
wfn = procedures[‘energy’][lowername](lowername, molecule=molecule, **kwargs)
File “/opt/psi4conda/share/psi4/python/procedures/proc.py”, line 2446, in run_dft
scf_wfn = run_scf(name, **kwargs)
File “/opt/psi4conda/share/psi4/python/procedures/proc.py”, line 1689, in run_scf
scf_wfn = scf_helper(name, **kwargs)
File “/opt/psi4conda/share/psi4/python/procedures/proc.py”, line 1170, in scf_helper
scf_wfn = psi4.scf(ref_wfn, precallback, postcallback)
RuntimeError:
Fatal Error: RHF: RHF reference is only for singlets.
Error occurred in file: /scratch/cdsgroup/conda-builds/work/src/lib/libscf_solver/rhf.cc on line: 71
The most recent 5 function calls were:
psi::PsiException::PsiException(std::string, char const*, int)
psi::scf::RHF::common_init()
psi::scf::RHF::RHF(boost::shared_ptrpsi::Wavefunction, psi::Options&, boost::shared_ptrpsi::PSIO)
psi::scf::RKS::RKS(boost::shared_ptrpsi::Wavefunction, psi::Options&, boost::shared_ptrpsi::PSIO)
psi::scf::scf(boost::shared_ptrpsi::Wavefunction, psi::Options&, _object*, _object*)
Which keyword should I use to run UHF for that molecules ( radicals, …) so that I can obtain HOMO and LUMO energies?
Best Warmest Regards,
Kevin