EXCITED_STATES
Sets the various options for Excited State Potential Energy Calculations [Edit on GitHub]
Mentions: ⭐Time-Dependent DFT
Keywords
Keyword descriptions
SECTION_PARAMETERS
Type: logical
Default: F
Lone keyword: T
Usage: &EXCITED_STATES T
Description: Controls the activation of the excited states [Edit on GitHub]
DEBUG_FORCES
Type: logical
Default: F
Lone keyword: T
Usage: DEBUG_FORCES T
Description: Activate printing of intermediate forces in excited state force calculations. [Edit on GitHub]
DIFF_ORDER
Type: integer
Default: 6
Usage: DIFF_ORDER 4
Description: Order of finite differentiation formula used for functional derivatives. [Edit on GitHub]
EPS_DELTA_RHO
Type: real
Default: 1.00000000E-003
Usage: EPS_DELTA_RHO 1.E-02
Description: Step size for finite difference calculation of functional derivatives. [Edit on GitHub]
OVERLAP_DELTAT
Type: logical
Default: F
Lone keyword: T
Usage: OVERLAP_DELTAT
Description: Keyword for the computation of the overlap matrix between two consecutive time steps. [Edit on GitHub]
STATE
Type: integer
Default: 1
Usage: STATE 2
Description: Excited state to be used in calculation. Negative values indicate state following. [Edit on GitHub]
XC_KERNEL_METHOD
Type: enum
Default: BEST_AVAILABLE
Usage: XC_KERNEL_METHOD (BEST_AVAILABLE|ANALYTIC|NUMERIC)
Description: Method to evaluate XC Kernel contributions to forces [Edit on GitHub]
Valid values:
BEST_AVAILABLEANALYTICNUMERIC