How much does the atomic energy change with box size?

ferchault / APDFT

APDFT calculates quantumchemical results for many molecules at once.

https://ferchault.github.io/APDFT/

GNU General Public License v3.0

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How much does the atomic energy change with box size? #259

Closed michasahre closed 3 years ago

michasahre commented 4 years ago

Compare atoms in different molecules but similar environments

michasahre commented 3 years ago

ueg calculation is converged dsg...003664 box30 converged dsg...003700 box30:resubmitted ~ve_30~ (converged) and ve_15

michasahre commented 3 years ago

dsg...003700 box30: ve_15 running

michasahre commented 3 years ago

according to first results atomic properties change in the order of 10^-4 - 10^-2 when going from box = 20 to box = 30. that's in the order of the error

maybe plot the atompairs visually to make sure I picked the right ones and also nice for presentation
does the cutoff trick reduce the change in energy?