Re: [SIESTA-L]

Fri, 16 Apr 2010 07:25:09 -0700

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.




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