Hi I was wondering if subtracting the energies from 2 different SIESTA runs is the right thing to do, I think in that case we imply that the energy reference in both cases was the same which I am not sure about.
I would appreciate any comments/clarifications. Best Regards Ahmed Huzayyin PhD Candidate ECE Department University of Toronto ________________________________ From: Gregorio García Moreno <[email protected]> To: [email protected] Sent: Fri, April 16, 2010 10:21:52 AM Subject: Re: [SIESTA-L] Hi, I work whith conjugated polymer. In this case, Ionization potential or electron affinity are calculated for isolated molecule. Thus, I push the molecule in a big supercell (supercell aproximation). Then, I optimize the neutral and ionic states. Difference energy between neutral and charge stated is hte ionization potencial or electronic affinity. El 16/04/2010 14:59, akshu hans escribió: Hi siesta users >Can anyone please tell me how to calculate electron >affinity and ionisation potential for a molecule (fullerene) using >siesta. >
