Examples/tutorial for TD-DFT?

Clicked A Few Times	8:36:54 AM PDT - Thu, Aug 15th 2013 I am doing my first TD-DFT runs and finding that the output file is pretty mysterious to me. Does anyone know of any online tutorials or examples that give information on how to interpret the *.out file? Thanks very much for any advice.

Forum Regular	9:33:18 AM PDT - Thu, Aug 15th 2013 Hi Kenley, Which parts of the TDDFT output are you having trouble with ? We report the excitation energies, oscillator strengths and transition dipole moments as part of the TDDFT output. Best regards, -Niri

Clicked A Few Times	10:14:49 AM PDT - Thu, Aug 15th 2013 There are a lot of little things that I am unfamiliar with, which is why I was hoping there was a commented output file somewhere out there. (For example, when it crashes at the point of doing "David son iterations", I don't even know what Davidson iterations are.) The most important thing that I need to do is distinguish between orbitals that are bonding and anti-bonding. I am loosely following a paper that used TD-DFT to calculate the energies of the "bonding LUMO" and the "anti-bonding second LUMO". I have no idea how to tell from the output whether an orbital is bonding or anti-bonding. Is this information contained in the output file? Thanks very much for any advice.

Forum >> NWChem's corner >> General Topics