[molpro-user] (no subject)

[binjiang.nju]

Hi george,

I do not think there are avoid crossings between states in two different symmetries, which are electronic couplings if I understand correctly. There might be rotational-electronic coupling such as Renner Teller coupling in such case, but Molpro may not allow you a straightforward implement on this type of diabatization.

Best, Bin.




Bin Jiang 
Department of Chemistry and Chemical Biology 
University of New Mexico 
Albuquerque, NM, 87106 
binjiang.nju at gmail.com

From: george
Date: 2012-11-08 04:29
To: molpro-user
Subject: [molpro-user] (no subject)
Hello all 

          I like to compute two state diabatization with molpro involving two different symmetries.
The example given in the manual highlights the diabatization involving the same symmetries.
I will be happy if anyone provides me an input file for diabatization for two different symmetries.


Thanks in advance 
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