vibeqc.run_uks¶

vibeqc.run_uks(molecule, basis, options=None, *, dft_plus_u=None, read_from=None, fragments=None, grid_level='orca-defgrid3', _allow_double_hybrid_scf=False)[source]¶

Unrestricted Kohn-Sham SCF on an open-shell molecule.

Open-shell counterpart of run_rks(). Same per-spin convention as run_uhf(); options is UKSOptions and the result is UKSResult. read_from / options.read_path drive the READ restart guess; fragments= drives the FRAGMO fragment-superposition guess (each fragment converged with the same functional, a/b densities feeding the supersystem spin blocks).

grid_level selects the DFT integration grid when options is not explicitly provided. See run_job() for the accepted values.