core ionization energy
luca.d... at gmail.com
Tue Nov 28 10:11:09 UTC 2017
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
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
I tried with the MOM method by adding the keyword:
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:
However, in this case, I get a segmentation fault.
Could you please point out me where I am doing wrong?
All the best.
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