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