[molpro-user] Calculating the transition dipole moment

[Rana Zahdeh]

Dear Molpro users,

I'm trying to calculate the transition dipole moment between different states. My input file is shown below:

memory,600,m
gprint,orbital,civector
file,2,/scratch/ranaobaid/wfu/wfb1c210
file,3,/scratch/ranaobaid/wfu/wfb2c210
{ci;trans,6030.3,7020.2}

When I submit it, I get the following error massage:

 Ket wavefunction restored from record 7020.2 to file 8
 Bra wavefunction restored from record 6030.3 to file 7
 ====>>> Error: both KET and BRA geometries differ from current: not allowed

 ERROR EXIT

Will you please help me to solve the problem?

Note: I tried to calculate it between other states than those calculated above and it worked.

Thanks in advance,
Rana.
 		 	   		  
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