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Infrared (IR) intensities

 

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  The evaluation of infrared intensities requires the calculation of the dipole gradients    (also known as Atomic Polar Tensors (APTs)). Thus, by combining the calculation of vibrational frequencies with the calculation of dipole gradients, IR intensities will be obtained. Such an input may look like:

**DALTON INPUT
.RUN PROPERTIES
**WAVE FUNCTIONS
.HF
**PROPERTIES
.VIBANA
.DIPGRA
*VIBANA
.ISOTOP
    2
 1 2 1 1 1
 2 1 1 1 1
*END OF INPUT

The keyword .DIPGRA   invokes the calculation of the dipole gradients.



Kenneth Ruud
Sat Apr 5 10:26:29 MET DST 1997