CUBEPROP_TASKS


Properties to compute. Valid tasks include: DENSITY - Da, Db, Dt, Ds; ESP - Dt, ESP; ORBITALS - Psi_a_N, Psi_b_N; BASIS_FUNCTIONS - Phi_N; LOL - LOLa, LOLb; ELF - ELFa, ELFb; FRONTIER_ORBITALS - Psi_a_N_HOMO + Psi_a_N_LUMO; DUAL_DESCRIPTOR - DUAL_N_HOMO-M_LUMO.

  • Type: array
  • Default: No Default