Linear response calculation: *ABALNR

 

Directives to control the calculation of frequency dependent linear response   functions. At present these directives only affect the calculation of frequency dependent linear response functions appearing in connection with Vibrational Raman Optical Activity (ROA)  .

.ALFA Calculates the frequency dependent polarizability. 

.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.

.IPRINT
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.

.MAXITE
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 40.

.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. [7]. 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 generate as described in Ref. [7] by solving the orbital response equation exact, keeping the configuration part fixed.

.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.

.THRLNR
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 .