Page Comparison

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There seems to only be a constant offset; the difference in the internal iterations is about the same as previous experiments.

Direct vs DF

Tried using SCF_TYPE as DIRECT , which turns off density fitting, recommended by Ben Pritchard. Documentation is https://psicode.org/psi4manual/master/scf.html#eri-algorithms

It is slow, and I am not patient enough to let this finish on my desktop as I have other things in the queue:

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We see a slight overall ramp which is consistent with the CORE algorithm shown below. Will try again later when things are idle.

•  Let a full DIRECT run finish

Full Runs

CORE vs DISK algorithm

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It does finish successfully using HF:

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Trying to load the last qcschema molecule into the task and running it, with some print statements in the QCE Psi4 harness. Noting that execute is full of context managers and no exception handling. First two iterations went swimmingly, will see how long it lasts.

•  Plot the results of the complete optimization starting from the failed one above (iteration 94)