[molpro-user] on the nature of abinitio data

Rajagopala Reddy seelam srgreddyseelam at yahoo.co.in
Tue Jun 1 06:34:28 BST 2010

Dear Molpro Developers and users,

I am having a doubt on the nature of abinitio data whether they are diabatic or adiabatic .I heard the abinitio data from Molpro is adiabatic. 
Here I am attaching two potential energy surfaces of a molecule along distorted normal mode calculated using MRCI method with Molpro 2002.6 version. They are crossing at around -0.5 Angstroms. If the data is adiabatic they should not cross(i.e there should be an avoided crossing).But these seems diabatic.

Can any one please help me in this. Please excuse me if I understood the  concept of adiabatic - daibatic surfaces wrongly.  

Thank you 

                                                                 S.Rajagopala Reddy
                                                                                      Prof.Mahapatra lab
                                                                                      School of Chemistry
                                                                                  University of Hyderabad

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