| 12:07:57 PM PDT - Fri, Jul 19th 2019 |
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Thank you.
We have been looking at water clusters. We have been using xfine grid already. We are also using large basis set aug-cc-pv5z and experience suggests that BSSE will be almost negligible with that basis for DFT. However, how BSSE affects SCAN for water I don't know. The issue we are having is that SCAN is not giving the correct ordering among few isomers of water hexamers. The energy differences are very small within 1kcal/mol. I can provide more details of our calculation if needed. We will try BSSE. Also should we write to github or this forum for further issues?
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