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Saturday, 11. January 2020

Things are finally converging, but even at \(5\AA\), the PD is attacking the \(\ce{C#C}\) bond so actively it just rips apart. I’m now trying another wedge at \(5\AA-9\AA\) in \(.5\AA\) increments to see how far I can push these interactions. If the solvent starts getting in the way, I’ll try and increase the solvation cavity accordingly.

They Still broke apart, but this time without necessarily interacting with the Pd, so I decided to make sure that gaussian is appropriately assigning the charges, by forcing molecule fragment specification

This did nothing…