Response equations for triplet operators: *TRPRSP

 

Directives controlling the set-up of right-hand sides for triplet perturbing operators (for instance the Fermi contact and spin-dipole operators entering the nuclear spin-spin coupling constants)   , as well as when solving the triplet response equations appear in the *TRPRSP input module.

.INTPRI  

READ (LUCMD ,*) INTPRI

Set the print level in the calculation of the atomic integrals contributing to the different triplet operator right-hand sides. Read one more line containing the print level. Default is the value of IPRDEF from the general input module.

.MAXITE  

READ (LUCMD,*) MAXTRP

Set the maximum number of micro iterations in the iterative solution of the triplet response equations. Read one more line containing the maximum number of iterations. Default 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.

.NORHS  

Skip the construction of the right-hand sides for triplet perturbations. As this by necessity implies that all right-hand sides and solution vectors are zero, this option is equivalent to .SKIP . This will furthermore give wrong results for the total spin-spin  couplings. Mainly for debugging purposes.

.NORSP  

Skip the solution of the triplet response equations. This will give wrong results for the total spin-spin couplings . Mainly for debugging purposes.

.OPTORB  

Optimal orbital trial  vectors used in the solution of the triplet 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,*) IPRTRP

Set the print level during the setting up of triplet operator right-hand sides and in the solution of the response equations for the triplet perturbation operators. Read one more line containing the print level. Default is the value of IPRDEF from the general input module.

.SKIP  

Skip the construction of triplet right-hand sides as well as the solution of the response equations for the triplet perturbation operators. This will give wrong results for the indirect nuclear spin-spin  couplings. Mainly for debugging purposes.

.STOP  

Stop the entire calculation after generating the triplet right-hand sides, and solution of the triplet response equations. Mainly for debugging purposes.

.THRESH  

READ (LUCMD,*) THRTRP

Set the threshold for convergence in the solution of the triplet response equations. Read one more line containing the threshold. Default is  .