Is there a way to totally turn off symmetry? I get the error
Traceback (most recent call last):
File “/home/work/psi4/install/bin/psi4”, line 260, in
exec(content)
File “”, line 38, in
File “/home/work/psi4/install/lib//psi4/driver/driver.py”, line 460, in energy
wfn = procedures[‘energy’][lowername](lowername, molecule=molecule, **kwargs)
File “/home/work/psi4/install/lib//psi4/driver/procrouting/proc.py”, line 1996, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File “/home/work/psi4/install/lib//psi4/driver/procrouting/proc.py”, line 1266, in scf_helper
base_wfn = core.Wavefunction.build(scf_molecule, core.get_global_option(‘BASIS’))
File “/home/work/psi4/install/lib//psi4/driver/p4util/python_helpers.py”, line 105, in pybuild_wavefunction
wfn = core.Wavefunction(mol, basis)
RuntimeError:
Fatal Error: SOBasis::SOBasis: shell changed
Error occurred in file: /home/work/psi4/psi4/psi4/src/psi4/libmints/sobasis.cc on line: 276
The most recent 5 function calls were:
psi::PsiException::PsiException(std::__cxx11::basic_string<char, std::char_traits, std::allocator >, char const*, int)
psi::SOBasisSet::init()
psi::SOBasisSet::SOBasisSet(std::shared_ptrpsi::BasisSet const&, std::shared_ptrpsi::IntegralFactory const&)
psi::Wavefunction::common_init()
psi::Wavefunction::Wavefunction(std::shared_ptrpsi::Molecule, std::shared_ptrpsi::BasisSet)
when I use really small internuclear distances.