Response calculation: *RESPON

 

Directives affecting the response (coupled-perturbed MCSCF) calculation of geometric perturbations appear in the *RESPON section.

.D1DIAG  

Neglect diagonal elements of the orbital Hessian when generating trial vectors. Mainly for debugging purposes.

.DONEXT  

Force the use of optimal orbital trial  vectors in the solution of the geometric response equations as described in Ref. [7]. This is done by solving the orbital part exact while keeping the configuration part fixed.

.MAXITE  

READ (LUCMD,*) MAXNR

Maximum number of iterations to be used when solving the geometric response equations. Read one more line specifying value. Default value is 50.

.MAXRED  

READ (LUCMD,*) MAXRED

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.

.MAXSIM  

READ (LUCMD,*) MAXSIM

Maximum number of geometric perturbations to solve simultaneously in a given symmetry. Read one more line specifying value. Default is 15.

.MCHESS  

Explicitly calculate electronic Hessian and test its symmetry. Does not abort the calculation. Mainly for debugging purposes.

.NEWRD  

Forces the solution vectors to be written to a new file. This will also imply that .NOTRIA will be set to TRUE, that is, that no previous solution vectors will be used as trial vectors.

.NOAVER  

Use an approximation to the orbital Hessian diagonal when generating trial vectors.

.NONEXT  

Do not use optimal orbital trial  vectors.

.NOTRIA  

Do not use old solutions as trial vectors, even though they may exist.

.NRREST  

Restart geometric response calculation using old solution vectors.

.PRINT  

READ (LUCMD,*) IPRINT

Set the print level during the solution of the geometric response equations. Read one more line containing print level. Default value is the value of IPRDEF in the general input module.

.RDVECS  

READ (LUCMD, *) NRDT
READ (LUCMD, *) (NRDCO(I), I = 1, NRDT)

Solve for specific geometric perturbations only. Read one more line specifying number to solve for and then another line specifying their sequence numbers. This may give wrong results for some components of the molecular Hessian. Mainly for debugging purposes.

.SKIP  

Skip the solution of the geometric response equations. This will give wrong results for the geometric Hessian. Mainly for debugging purposes.

.THRESH  

READ (LUCMD,*) THRNR

Threshold for convergence of the geometric response equations. Read one more line specifying value. Default value is 10 .

.STOP  

Stop the entire calculation after solving all the geometric response equations. Mainly for debugging purposes.