Dipole moment and dipole gradient contributions: *DIPCTL

 

Directives controlling the calculation of contributions to the dipole gradient  appear in the *DIPCTL section.

.AOMAT Print in AO as well as SO basis dipole matrices if printing of the latter has been requested. Obsolete keyword. Do not use.

.NODC  

Neglect contributions to traces from inactive one-electron density matrix. This will give wrong results for the dipole gradient . Mainly for debugging purposes.

.NODV  

Neglect contributions to traces from active one-electron density matrix. This will give wrong results for the dipole gradient . Mainly for debugging purposes.

.PRINT  

READ (LUCMD,*) IPRINT

Set print level in the calculation of dipole gradient . Read one more line containing print level. The default is the variable IPRDEF from the general input module.

.SKIP  

Skip the calculation of dipole gradient .

.STOP  

Stop the program after finishing the calculation of the dipole gradient . Mainly for debugging purposes.