<div dir="ltr">Typically the 'frontier orbitals' - those close to the HOMO or LUMO are most important in deciding the system's properties. So those are what you want to examine.<div><br></div><div>But you should choose the orbitals that you want to look at. You need to decide what information you need and change NHOMO and NLUMO appropriately.</div><div><br></div><div>Matt<br><br>On Monday, March 25, 2019 at 10:33:13 AM UTC, Akshay Malik wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div dir="ltr"><div>Dear cp2k users,</div><div>I have done AIMD of liquid water. I want to know what the following section is doing- <br></div><div>Â Â Â &PRINT<br>Â Â Â Â Â Â ! at the end of the SCF procedure generate cube files of the density<br>Â Â Â Â Â Â &E_DENSITY_CUBE OFF<br>Â Â Â Â Â Â &END E_DENSITY_CUBE<br>Â Â Â Â Â Â ! compute eigenvalues and homo-lumo gap each 10nd MD step<br>Â Â Â Â Â Â &MO_CUBES<br>Â Â Â Â Â Â Â Â Â NLUMO 4<br>Â Â Â Â Â Â Â Â Â NHOMO 4<br>Â Â Â Â Â Â Â Â Â WRITE_CUBE .FALSE.<br>Â Â Â Â Â Â Â Â Â &EACH<br>Â Â Â Â Â Â Â Â Â Â Â MD 10<br>Â Â Â Â Â Â Â Â Â &END<br>Â Â Â Â Â Â &END<br>Â Â Â &END<br></div><div>How do we choose this NLUMO and NHOMO?Â Â <br></div><div><br></div></div></div> </blockquote></div></div>