In one of my POP calculation (pop=(orbitals=3, threshorbitals=1), GEN/ Pseudo=read), I found something seemed to be strange, which is POP output result different from orbital visualization.
- Check the .out file, and see that LUMO orbital has 1% contribution from metal/LUMO + 1 has NO contribution from metal.
- Visualize the orbital (open .chk file with Gaussview 5, Edit - MOs - choose MO, then visualize-Update) shows NO contribution from metal to the LUMO, but show contribution from LUMO + 1.
So it seems to me that there is something wrong here between the visualization of CHK file and OUT data.
Do you have any idea about this?
Mer Mercurate
Thank you very much, Jonas Wiebke. Although the problem was resolved, your answer provides very useful information!
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