Nuclear contributions: *NUCREP

Directives affecting the nuclear contribution to the molecular gradient and molecular Hessian calculation appear in the *NUCREP section.

.PRINT

READ (LUCMD,*) IPRINT

Set the print level in the calculation of the nuclear contributions. Read one more line containing print level. Default value is the value of IPRDEF from the general input module.

.SKIP

Skip the calculation of the nuclear contribution. This will give wrong results for the total molecular gradient and Hessian. Mainly for debugging purposes.

.STOP

Stop the program after finishing the calculation of the nuclear contributions. Mainly for debugging purposes.