Author Topic: TDDFT-Transition densities  (Read 100 times)

Pandiselvi

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TDDFT-Transition densities
« on: May 19, 2022, 08:39:52 AM »
Dear all,


         I'm trying to plot the transition densities for a molecule having C1 symmetry with $soes 3 . By default the first excited state (of the first irrep)  is printed with the file name (vcao_td_a_001.1.plt).
   
 $curswitchdisengage
 $pointval transdens
 $tdlist
   irrep1 num1
   irrep1 num2
Those are the keywords I'm using to plot the transition densities (which is given in the manual) but still, the higher excited state is not printed having the same irrep a . How to sort out this ??
Thanks in advance