Translational and rotational invariance: *TROINV

Directives affecting the use of translational and rotational invariance [158] appear in the *TROINV section.

.COMPAR

Use both translational and rotational symmetry and check the molecular Hessian against the Hessian obtained without the use of translational and rotational invariance. This is default in a calculation of vibrational circular dichroism (VCD).

.PRINT

READ (LUCMD,*) IPRINT

Set print level for the setting up and use of translational and rotational invariance. Read one more line containing print level. Default value is the value of IPRDEF from the general input module.

.SKIP

Skip the setting up and use of translational and rotational invariance.

.STOP

Stop the entire calculation after the setup of translational and rotational invariance. Mainly for debugging purposes.

.THRESH

READ (LUCMD,*) THRESH

Threshold defining linear dependence among supposedly independent coordinates. Read one more line specifying value. Default is 0.1.