Thursday, 20. February 2020¶

To do¶

What I did¶

11:31 AM¶

I realised this morning that if we really want to check induction, we need to optimise the geometry in an end-on configuration, which I’ve set up and is ready to optimise. In the meantime, I’ve submitted the tempo HF and SAPT jobs and am making sure that they go through.

3:45 PM¶

I kept going with the tempo SP jobs. All the HF jobs are done and the SAPT jobs are running now. They had some issues with being run as a sub shell ($PSI4SCRATCH wasn’t being passed through) but now that I’ve explicitly set that in the script, it’s looking much better.