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Thursday, 6. February 2020

To do

  • 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

11:59 AM

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

6:06 PM

I wrote some more jupyter code to start processing the HOMO-LUMO data from the ion pairs.

I got a haircut?…