Does anyone know how to consider the intra-molecular basis set superposition error of conformers for a molecule if I use Gaussian 09?
Hi!
I don't know, if there is an explicit way to do this, but you could try to analyze this implicitly by studying the basis set convergence.
Sorry, I didn't ask the question clearly. Recently, I read the Grimme et al. (DOI: 10.1021/jo302156p). In this paper, the authors used the gCP method to consider BSSE. Therefore, I am interested about three questions:
(1) Are there other methods except the gCP method?
(2) Which one can I choose as I use Gaussian 09?
(3) Which one performs better?
To answer (2): the gcp can at this point be only done using Orca, Crystal or the standalone software by Grimme (http://www.thch.uni-bonn.de/tc/downloads/gcp/getgCP.html). The calculations are straightforward and fast, so there shouldn't be any issued with it: just take the optimized geometry from g09 as the input and that's it.
Hi!
Actually, I have computed the interaction energies for some complexes by including the BSSE-CP correction during the optimization using the Boys-Bernardi technique and by means of the Gaussian program. You can find more details in the following file.
HTH.
Sorry, I am interested about the method to consider the intramolecular BSSE. I have also used the CP method to consider the intermolecular interactions. However, thank you.
Can an OH radical form a strong hydrogen bond? A theoretical comparison with H2O
CH Lai, PT Chou
Journal of computational chemistry 28 (8), 1357-1363
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