Linear response calculation: *ABALNR

Directives to control the calculation of frequency dependent linear response functions.

.FREQUE

READ (LUCMD,*) NFRVAL
READ (LUCMD,*) (FRVAL(I), I = 1, NFRVAL)

Set the number of frequencies as well as the frequency at which the frequency-dependent linear response equations are to be evaluated. Read one more line containing the number of frequencies to be calculated, and another line reading these frequencies. The frequencies are to be entered in atomic units. By default only the static case is evaluated.

.LIFETIME

READ (LUCMD,*) LIFETIME

Sets the lifetime of the excited states if absorption is also included in the calculation of the linear response functions as described in Ref. [12,156]. The default is that no absorption is included in the calculation. The lifetime is given in $cm^{-1}$.

.MAX IT

READ (LUCMD,*) MAXITE

Set the maximum number of micro iterations in the iterative solution of the frequency-dependent linear response functions. Read one more line containing maximum number of micro iterations. Default value is 60.

.MAXPHP

READ (LUCMD,*) MXPHP

Set the maximum dimension for the sub-block of the configuration Hessian that will be explicitly inverted. Read one more line containing maximum dimension. Default value is 0.

.MAXRED

READ (LUCMD,*) MXRM

Set the maximum dimension of the reduced space to which new basis vectors are added as described in Ref. [22]. Read one more line containing maximum dimension. Default value is 400.

.OPTORB

Use optimal orbital trial vectors in the iterative solution of the frequency-dependent linear response equations. These are generated as described in Ref. [22] by solving the orbital response equation exact, keeping the configuration part fixed.

.PRINT

READ (LUCMD,*) IPRLNR

Set the print level in the calculation of frequency-dependent linear response properties. Read one more line containing the print level. The default value is the value of IPRDEF from the general input module.

.SKIP

Skip the calculation of the frequency-dependent response functions. This will give wrong results for ROA. Mainly for debugging purposes.

.STOP

Stops the program after finishing the calculation of the frequency-dependent linear response equations. Mainly for debugging purposes.

.THRESH

READ (LUCMD,*) THCLNR

Set the convergence threshold for the solution of the frequency dependent response equations. Read one more line containing the convergence threshold (D12.6). The default value is $5.0\cdot10^{-5}$.