Re: [SIESTA-L] Basis set superimposition error

BSSE is very large with DZP basis sets. it is a good idea to include it. best, Pablo From: Riya Rogers Sent: Saturday, April 15, 2017 3:36 PM To: siesta-l@uam.es Subject: [SIESTA-L] Basis set superimposition error Dear All I have a general query for those who are involved

Re: [SIESTA-L] Basis set superimposition error

08 Subject: Re: [SIESTA-L] Basis set superimposition error On 17-Apr-2017 1:34 AM, "I. Camps" <ica...@gmail.com> wrote: I think that the answer to your question can be found in the original BSSE paper. On Sat, Apr 15, 2017, 17:02 Riya Rogers <rogers.riy...@gmail

Re: [SIESTA-L] Basis set superimposition error

Thanks... Regards Riya On 17-Apr-2017 1:34 AM, "I. Camps" wrote: > I think that the answer to your question can be found in the original BSSE > paper. > > On Sat, Apr 15, 2017, 17:02 Riya Rogers wrote: > >> Dear All >> >> I have a general query for

Re: [SIESTA-L] Basis set superimposition error

I think that the answer to your question can be found in the original BSSE paper. On Sat, Apr 15, 2017, 17:02 Riya Rogers wrote: > Dear All > > I have a general query for those who are involved in calculation of > adsorption energies. > > I have gone through many recent

[SIESTA-L] Basis set superimposition error

Dear All I have a general query for those who are involved in calculation of adsorption energies. I have gone through many recent publications in very famous journals in which adsorption energies are calculated without considering Basis set superimposition error. Also, in most of the cases the