REDUCED_EXCITATION_SPACE

Sets up a restricted (reduced) excitation space for TDDFT [Edit on GitHub]

Keywords

• SECTION_PARAMETERS

• ENERGY_WINDOW

• LOWER_ENERGY_CUTOFF

• MOLECULE_LIST

• UPPER_ENERGY_CUTOFF

Keyword descriptions

SECTION_PARAMETERS: logical = F

Lone keyword: T

Controls the activation of RES calculation. [Edit on GitHub]

ENERGY_WINDOW: real[2] = -2.72113839E+011 2.72113839E+011 [eV]

Usage: ENERGY_WINDOW -5.0 0.0

Upper and lower cutoffs [eV] for orbitals to be included for excitations. [Edit on GitHub]

LOWER_ENERGY_CUTOFF: real = -2.72113839E+011 [eV]

Usage: LOWER_ENERGY_CUTOFF -5.0

Lower energy cutoff for orbitals to be included in excitations. [Edit on GitHub]

MOLECULE_LIST: integer[ ]

Usage: MOLECULE_LIST {integer} {integer} .. {integer}

Indices of molecules to be excited. This implies the calculation of molecular states through orbital location and subspace diagonalization. [Edit on GitHub]

UPPER_ENERGY_CUTOFF: real = 2.72113839E+011 [eV]

Usage: UPPER_ENERGY_CUTOFF -5.0

Upper energy cutoff for orbitals to be included in excitations. [Edit on GitHub]