How to compute BSSE: Difference between revisions
New page: go back to Main Page, Computational Resources, GAUSSIAN, G09 To compute the basis set superposition error (BSSE) in gas phase you can use the Counterpoise keyword. Check t... |
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go back to [[Main Page]], [[Computational Resources]], [[GAUSSIAN]], [[G09]] | go back to [[Main Page]], [[Computational Resources]], [[GAUSSIAN]], [[G09]] | ||
To compute the basis set superposition error (BSSE) in gas phase you can use the Counterpoise keyword. Check the example [[BSSE_gasphase.in]]. | |||
For a definition please look at: [[basis set superposition error (BSSE)]] | |||
== Gas phase == | |||
To compute the basis set superposition error (BSSE) in gas phase you can use the Counterpoise keyword. Check the example [[BSSE_gasphase.in]]. Fragments can be specified in GaussView through the Edit -> Atom groups commands. | |||
== Solvent == | |||
This keyword does not work for species in solution, as SCRF and Counterpoise can not be used together. The way to estimate the BSSE in gas phase can not be directly applied to solution, as in solution the cavity also has an important role. The way we have found to sort out this is do the following calculations for the species in solution: | |||
* 1(2nb) The fragment 1, with ghost atoms of fragment 2 with no basis sets on 2 (example [[BSSE_solv_nobasis.in]]) | |||
* 2(1nb) The fragment 2, with ghost atoms of fragment 1 with no basis sets on 1 | |||
* 1(2wb) The fragment 1, with ghost atoms of fragment 2 with basis sets (example [[BSSE_solv_withbasis.in]]) | |||
* 2(1wb) The fragment 2, with ghost atoms of fragment 1 with basis sets | |||
The BSSE correction is: 1(2nb) - 1(2wb) + 2(1nb) - 2(1wb) | |||
Latest revision as of 14:39, 5 July 2011
go back to Main Page, Computational Resources, GAUSSIAN, G09
For a definition please look at: basis set superposition error (BSSE)
Gas phase[edit]
To compute the basis set superposition error (BSSE) in gas phase you can use the Counterpoise keyword. Check the example BSSE_gasphase.in. Fragments can be specified in GaussView through the Edit -> Atom groups commands.
Solvent[edit]
This keyword does not work for species in solution, as SCRF and Counterpoise can not be used together. The way to estimate the BSSE in gas phase can not be directly applied to solution, as in solution the cavity also has an important role. The way we have found to sort out this is do the following calculations for the species in solution:
- 1(2nb) The fragment 1, with ghost atoms of fragment 2 with no basis sets on 2 (example BSSE_solv_nobasis.in)
- 2(1nb) The fragment 2, with ghost atoms of fragment 1 with no basis sets on 1
- 1(2wb) The fragment 1, with ghost atoms of fragment 2 with basis sets (example BSSE_solv_withbasis.in)
- 2(1wb) The fragment 2, with ghost atoms of fragment 1 with basis sets
The BSSE correction is: 1(2nb) - 1(2wb) + 2(1nb) - 2(1wb)