Calculation of Atomic Axial Tensors (AATs): *AAT

Directives for controlling the calculation of Atomic Axial Tensors, needed when calculating Vibrational Circular Dichroism (VCD).

.INTPRI

READ (LUCMD,*) INTPRI

Set the print level in the calculation of the necessary differentiated integrals when calculating Atomic Axial Tensors. Read one more line containing print level. Default value is value of IPRDEF from the general input module. The print level of the rest of the calculation of Atomic Axial Tensors are controled by the keyword .PRINT .

.NODBDR

Skip contributions originating from first half-differentiated overlap integrals with respect to both nuclear distortions as well as magnetic field. This will give wrong results for VCD. Mainly for debugging purposes.

.NODDY

Checks the calculation of the electronic part of the Atomic Axial Tensors by calculating these both in the ordinary fashion as well as by a noddy routine. The program will not perform a comparison, and will not abort if differences is found. Mainly for debugging purposes.

.NOELC

Skip the calculation of the pure electronic contribution to the Atomic Axial Tensors. This will give wrong results for VCD. Mainly for debugging purposes.

.NONUC

Skip the calculation of the pure nuclear contribution to the Atomic Axial Tensors. This will give wrong results for VCD. Mainly for debugging purposes.

.NOSEC

Skip the calculation of second order orbital contributions to the Atomic Axial Tensors. This will give wrong results for VCD. Mainly for debugging purposes.

.PRINT

READ (LUCMD,*) IPRINT

Set print level in the calculation of Atomic Axial Tensors (this does not include the print level in the integral calculation, which are controled by the keyword .INTPRI). Read one more line containing print level. Default value is the value of IPRDEF from the general input module.

.SKIP

Skips the calculation of Atomic Axial Tensors. This will give wrong results for VCD, but may be of interest for debugging purposes.

.STOP

Stops the entire calculation after finishing the calculation of the Atomic Axial Tensors. Mainly for debugging purposes.