[molpro-user] convergence to wrong state
eyurtsev at ku.edu.tr
Thu Apr 2 08:29:16 BST 2009
I am calculating the potential energy curve for stacked pentacene with DF-MP2. The relevant input is below.If I start with the monomer-monomer separation from z=3.0 A and increase this distance by 0.1 A, I get very high energies. Around z=3.6 (which should be a near minimum) the energy is above two separate monomers.
On the other hand, starting at z=3.5, I get more reasonable answers. I guess I am running into a different state but in such closed-shell interactions should one define the state?
Since it is a DF calculation, nosym option is in action.
The problem of the high energy starts at DF-HF level.
BASIS AND METHOD DEFINITION IS:
I appreciate suggestions on how to define the proper state.
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