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

Type: logical
Default: F
Lone keyword: T

Description: Controls the activation of RES calculation.

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ENERGY_WINDOW

Type: real[2]
Default: -2.72113839E+011 2.72113839E+011 [eV]
Usage: ENERGY_WINDOW -5.0 0.0

Description: Upper and lower cutoffs [eV] for orbitals to be included for excitations.

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LOWER_ENERGY_CUTOFF

Type: real
Default: -2.72113839E+011 [eV]
Usage: LOWER_ENERGY_CUTOFF -5.0

Description: Lower energy cutoff [eV] for orbitals to be included in excitations.

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MOLECULE_LIST

Type: integer[ ]
Usage: MOLECULE_LIST {integer} {integer} .. {integer}

Description: Indices of molecules to be excited. This implies the calculation of molecular states through orbital location and subspace diagonalization.

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UPPER_ENERGY_CUTOFF

Type: real
Default: 2.72113839E+011 [eV]
Usage: UPPER_ENERGY_CUTOFF -5.0

Description: Upper energy cutoff [eV] for orbitals to be included in excitations.

[Edit on GitHub]