free_atom_volumes¶
- psi4.driver.free_atom_volumes(wfn, **kwargs)[source]¶
Computes free-atom volumes using MBIS density partitioning. The free-atom volumes are computed for all unique (inc. basis set) atoms in a molecule and stored as wavefunction variables. Free-atom densities are computed at the same level of theory as the molecule, and we use unrestricted references as needed in computing the ground-state.
The free-atom volumes are used to compute volume ratios in routine MBIS computations
- Parameters
wfn (psi4.core.Wavefunction) – The wave function associated with the molecule, method, and basis for atomic computations