In degeneracy and symmetry, LUMO and HOMO are reak LUHO-HOMO, as for -5, ... , -1, +1, ... , +5, they are just symbols and depend on degeneracy. The number of orbitals is at least 12. If the degeneracy of HOMO is 3, then +1 is actually HOMO+3.
November 27, 2019 ยท View on GitHub
#Readme file of QM-sym-database, edit by Liang at 2019.9.12 #New Version of QM-sym with seperation on the space groups
Format of QM-sys xyz file
name: QM_sys_id.xyz
Line Content 1 Number of atoms Nn_a (+1) 2 Properties of molecule 3, ..., 2+n_a Coordinate of atoms in the first subgroup 3+n_a, ..., 2+2n_a Coordinate of atoms in the second subgroup ...... 3+(N-1)n_a, ..., 2+Nn_a Coordinate of atoms in the last subgroup (4+Nn_a) (Coordinate of atom at the center)
example: number of atoms Symmetry Group | Band Gap (Ha) | LUMO (Ha) | HOMO (Ha) | Rotationl Constant (GHz) 1| 2 | 3 | Dipole Moment (D) x | y | z | total | Isotropic Polarizability (a) | Electronic Spatial Extent (au) | Zero-point Vibrational energy (J/mol) | (Kcal/mol) | Sum of electronic and zero-point energies (Ha) | Sum of electronic and thermal energies (Ha) | Sum of electronic and thermal enthalpies (Ha) | Sum of electronic and thermal free energies (Ha) | Heat Capacity (J*K^-1) | Dengeneracy of orbitals -5 | -4 | -3 | -2 | -1 | HOMO | LUMO | +1 | +2 | +3 | +4 | +5 | Symmetry of orbitals -5 | -4 | -3 | -2 | -1 | HOMO | LUMO | +1 | +2 | +3 | +4 | +5 | Indication of subgroups and atoms atom x y z mullikan_charge ...... ......