Controls electronic structure analysis based on ALMOs and XALMOs. [Edit on GitHub]
- SECTION_PARAMETERS: logical = F
Usage: &ANALYSIS T
Activation of ALMO-based electronic structure analysis. [Edit on GitHub]
- FROZEN_MO_ENERGY_TERM: enum = SKIP
Usage: FROZEN_MO_ENERGY_TERM SUBLATTICE
SKIPDo not compute the frozen MO energy term.
SUBLATTICEUse energies of single molecules in their positions in the crystal cell as the reference. This term does not have an interpretation if fragmetns are charged.
Perform calculations on single molecules to compute the frozen density term [Edit on GitHub]