Sorry me the spelling mistakes Thanks
El 16/04/2010 16:21, Gregorio García Moreno escribió:
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 usersCan anyone please tell me how to calculate electron affinity and ionisation potential for a molecule (fullerene) using siesta.
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