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

Type: logical
Default: F
Lone keyword: T
Usage: &ANALYSIS T

Description: Activation of ALMO-based electronic structure analysis.

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FROZEN_MO_ENERGY_TERM

Type: enum
Default: SKIP
Usage: FROZEN_MO_ENERGY_TERM SUBLATTICE

Description: Perform calculations on single molecules to compute the frozen density term

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.

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