Author Topic: counterpoise correction fails with an odd-electron system  (Read 3900 times)

Wilberth Narvaez

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counterpoise correction fails with an odd-electron system
« on: December 17, 2015, 10:33:38 PM »
I have attempted to run the JOBBSSE script for system that is divided into two fragments, but the calculations have failed. Fragment 1 has an even number of electrons and no charge, while fragment 2 has an odd-number of electrons and a charge of +2. If I perform the same calculation but only place a +1 charge on fragment 2 (so it has an even number of electrons), the calculations runs without a problem. Can anyone explain why the calculations for the system with the odd-number of electrons is crashing?

amavr78

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Re: counterpoise correction fails with an odd-electron system
« Reply #1 on: March 31, 2016, 03:53:41 PM »
Hi,
the jobbsse script can't get correctly the spin multiplicity for your fragments.
After you run :> jobbsse -define  and your other options , the script will only setup the input files for all 5 separate subfolders (fragments, ghosts and dimer).

After that, enter each subdirectory and check the spin multiplicity that has assigned to your fragments. If it is not what you expected, then change manually by running define again.
After this manual setup, you can call the jobbsse script to run the calculation.

This worked for my systems , where i had unpaired electrons for one fragment only, but jobbsse failed to properly setup the calculation for this fragment and ghost .

Hope that helps.