DFT | Density Functional Theory |
HOMO | Higher Occupied Molecular Orbital |
LUMO | Lower Unoccupied Molecular Orbital |
KID | Koopmans in DFT |
IEF-PCM | Integral Equation Formalism-Polarized Continuum Model |
SMD | Solvation Model Density |
SCF | Self Consistent Field |
ASD | Atomic Spin Density |
MBS | Minimum Basis Set |