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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link="#0563C1" vlink="#954F72" style='word-wrap:break-word'><div class=WordSection1><p class=MsoNormal>Dear cp2k forum,<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal> I run a system containing Fe-O bond. We want to see the effect of spin state of Fe on the Fe-O bond. We hope to quantify contribution of different orbit-orbit interaction to the bond.<o:p></o:p></p><p class=MsoNormal> COHP/COOP can be calculated for the wavefunction generated by VASP. Is there some similar tool or population can be calculated for the wavefunction generated by cp2k?<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Best wishes,<o:p></o:p></p><p class=MsoNormal>Peng <o:p></o:p></p></div></body></html>
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