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. [22]. This is done by solving the orbital part exact while keeping the configuration part fixed.

.MAX IT

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 60.

.MAXRED

READ (LUCMD,*) MAXRED

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 the maximum of 400 and 25 times the number of symmetry-independent nuclei.

.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$^{-3}$.

.STOP

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