Monday, 10. February 2020

To do

• Read deeper into SAPT

• Figure out why Pyrrole-Ni Is giving silly charge transfer values

• Figure out how to converge benzene-Ni SAPT

• Check ion pair jobs and re-optimise with PCM, then SAPT2+-CT
• Check pyrrole-Ni
• Check benzene-Ni
• Manually extract HOMO-LUMO data from the ion pairs, so as to extract the base molecule orbitals and not the ions themselves

• Find pcm opt flag in Psi4 (not worth it)

What I did

sI mostly just spent my morning cleaning up the jobs that have been running over the weekend. I also found that optimisation with psi4 pcm just doesn’t seem to work, there’s probably a flag somewhere, but I need to look for it. I did however find a line that forces OPTKING to use cartesian coordinates, rather than converting to z-matrix, which prevents back-transformation, linear angle and torsional issues

4:30 PM

I kept pushing more jobs through, got some of the ion pairs on the optimise with PES (in gaussian), pushed the benzene-Ni job to get at least one SCF cycle done, and am slowly making way with the couple of straggling gas phase ion pair optimisations.

I did some more investigation into PCM in Psi4 and added some more stuff to the Psi4 cheat sheet, namely I refined the SCF section a little bit.