> ---------- Forwarded message ---------- > From: Zhendong Guo <[email protected]> > Date: 2010/9/21 > Subject: How to obtain LUMO and HOMO > To: [email protected] > > > Hello everyone > I have run siesta and denchar and got a lot of *.cube files.
Congratulations! > If I want to obtain LUMO and HOMO,what should I do next ? Figure out which of (throughout numbered) orbitals is HUMO and which one LUMO: knowing the number of valence electrons, you assign them to states from the bottom upwards. For spin-polarized case, you do it for two spin channels separatelty, knowing the number of electrons in each of them. To check that you've done it right, your "Fermi energy" reported by Siesta must be somewhere between HOMO and LUMO. This makes sense only for a molecule (as "M" in HOMO / LUMO implies) > which software should I use ? what for? Best regards Andrei Postnikov
