core ionization energy

Luca luca.d... at gmail.com
Tue Nov 28 11:11:09 CET 2017



Dear Developers

 

I am trying to calculate the O 1s core ionization energy of H2O. My idea is 
to evaluate the difference between

the energy of H2O in its ground state and the energy of an H2O+ with a hole 
in the O1s state.

My problem is that when running a Delta–SCF, cp2k always excite the alpha 
electron. 

Thus, before doing the Delta-SCF, one should get the right initial 
configuration for H2O+ by making a spin flip of the electron in the HOMO of 
the H2O+.


I tried with the MOM method by adding the keyword:

     &MOM

         DEOCC_ALPHA 5

         OCC_BETA 5

      &END MOM


But cp2k complains writing:

      ‘Incorrect multiplicity of the MOM reference electronic state ‘ 

… although I put in my input both LSD and MULTIPLICITY 2.

 

Then I gave a chance to the WFN_MIX by adding the lines:

     &WFN_MIX

       &UPDATE

           RESULT_MO_INDEX 1

           RESULT_SPIN_INDEX ALPHA

           RESULT_SCALE 0.0

 

           ORIG_MO_INDEX 1

           ORIG_SPIN_INDEX BETA

           ORIG_SCALE 1.00

           ORIG_IS_VIRTUAL .TRUE.

       &END

      &END

 

However, in this case, I get a segmentation fault.

Could you please point out me where I am doing wrong?

 

All the best.

Luca S.
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