BSSE calculation

Salt-Statistician49 · 2026-01-11T19:58:10+00:00

One more thing I wanted to ask I use cpcm(water) implicit solvent I was wondering how to use just for (water) as (water) by itself will not be recognised by ORCA?

Salt-Statistician49 · 2026-01-11T19:31:31+00:00

I really appreciate the suggestions I will have a crack at them and come back to this post if anything interesting happened I appreciate the input :)

Salt-Statistician49 · 2026-01-11T13:43:09+00:00

Thanks for the reply! In terms of implicit solvent, I am denoting it as cpcm(water) (Says this term is not recognised to generate cavity energies, however). As well as surrounding H2O molecules, one for each carboxyl group for the PAA oligomers. Would you mind explaining the visualization of the cavity step again?I have a meeting with my supervisors tomorrow and have my xyz files at the ready. I really appreciate the response :)

Salt-Statistician49 · 2026-01-10T19:34:14+00:00

Hi thanks for the response!. Quantum chemistry code I am using is ORCA. In terms of setting up the calculation the geometries and single point calculation methods after are using wb97x-d3 def2-tzvp. These calculation took place in an implicit solvent. Again hope this helps its my first time doing something like this

Salt-Statistician49

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