Thursday, 6. February 2020¶
- Read deeper into SAPT
- Figure out how to run the Pd PES jobs
- Check on benzene-high and pyrrole-high. hopefully they’re good now.
- Figure out why Pyrrole-Ni Is giving silly charge transfer values
- Figure out how to converge benzene-Ni SAPT
- Check ethyne-high-above
- Check furan-high-above
- Process ethyne-high-above
- Process ethyne-low-above
- Check benzene-high-between
What I did¶
I spent an hour or so getting my enrolment stuff done for CHM3911, since my application got approved this morning. thankfully I get to keep my staff email address
I tweaked some geometries and submitted some more ion pair opt jobs and I extracted the geometries from any completed optimisations. I pushed on to submit the SAPT jobs for all the completed ion pair jobs and will do the same for the HF jobs
I wrote some more jupyter code to start processing the HOMO-LUMO data from the ion pairs.
I got a haircut?…