If you want the data for ONE isolated molecule, you can delete the atoms from the other one using a visualization program like GDIS or Avogadro.
If you want the energy levels for one molecule but due to the influence of the other one, you calculate with both molecules, and see the projection (for the density of states) over the atoms of your molecule of interested. On Friday, June 5, 2015, eft rsd <[email protected]> wrote: > Could you please explain how? > Would that create different output files for the two molecules? > eftrsd > On 5 Jun 2015 19:56, "I. Camps" <[email protected] > <javascript:_e(%7B%7D,'cvml','[email protected]');>> wrote: > >> Hello, >> why you don't separate the molecules before sending to SIESTA? >> >> On Fri, Jun 5, 2015, 13:59 eft rsd <[email protected] >> <javascript:_e(%7B%7D,'cvml','[email protected]');>> wrote: >> >>> Hi, >>> >>> I am running siesta for two interacting molecules. I need to study the >>> energy levels for only one of them but there is only one output.EIG file.. >>> Is there a way to let siesta separate the calculated energies of the >>> molecules? >>> >>> Thanks, >>> eftrsd >>> >> -- []'s, @mps
