ANALYSIS

References: Khaliullin2007, Khaliullin2008

Controls electronic structure analysis based on ALMOs and XALMOs. [Edit on GitHub]

Subsections

• PRINT

Keywords

• SECTION_PARAMETERS

• FROZEN_MO_ENERGY_TERM

Keyword descriptions

SECTION_PARAMETERS: logical = F

Lone keyword: T

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

Valid values:

• SKIP Do not compute the frozen MO energy term.

• SUBLATTICE Use 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]