Linear response calculation: *LINRES

 

Directives to control the calculation of frequency independent linear response functions . At present these directives only affect the calculation of frequency independent linear response functions appearing in connection with singlet, magnetic perturbations. This whole section will become obsolete and be replaced by *EXCITA and *ABALNR, two sections which furthermore may become one.

.EXCITA  

Obsolete keyword. Do not use. We refer instead to the keyword .EXCITA in the *EXCITA input module.

.FREQUE  

Obsolete keyword. Do not use. We refer instead to the keyword .FREQUE in the *EXCITA input module.

.MAXITE  

READ (LUCMD,*) MAXITE

Set the maximum number of micro iterations in the iterative solution of the frequency independent 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 of 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.

.NEXVAL  

Obsolete keyword. Do not use. We refer instead to the keyword .EXCITA in the *EXCITA input module.

.OPTORB  

Use optimal orbital trial vectors in the  iterative solution of the frequency independent linear response equations. These are generate by solving the orbital response equation exact, keeping the configuration part fixed as described in Ref. [7].

.PRINT  

READ (LUCMD,*) IPRCLC

Set the print level in the solution of the magnetic frequency-independent linear response equations. Read one more line containing print level. Default is the value of IPRDEF in the general input module.

.SKIP  

Skip the calculation of the frequency independent response functions. This will give wrong results for shielding, magnetizabilities, and spin-spin coupling constants   . Mainly for debugging purposes.

.STOP  

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

.THRESH  

READ (LUCMD,*) THRCLC

Set the convergence threshold for the solution of the frequency dependent response equations. Read one more line containing the convergence threshold. The default value is for calculations which cannot take advantage of Sellers formular for quadratic errors in the response property [81], and for those calculations that can.