if the system is isolated (large vacuum among periodic images), you can project the eigenvalues into individual atoms making up one of your molecules with the PDOS command.
________________________________ From: [email protected] <[email protected]> on behalf of I. Camps <[email protected]> Sent: Friday, June 5, 2015 1:55 PM To: [email protected] Subject: Re: [SIESTA-L] Energies for interacting molecules Hello, why you don't separate the molecules before sending to SIESTA? On Fri, Jun 5, 2015, 13:59 eft rsd <[email protected]<mailto:[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
