Thursday, 20. February 2020¶
To do¶
- SAPT
- HF TEMPO anion
- Optimise TEMPO end-on geometries
- SAPT
- HF TEMPO anion
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.