Friday, 7. February 2020

To do

• Read deeper into SAPT
• 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 benzene-high-between
• Manually extract HOMO-LUMO data from the ion pairs, so as to extract the base molecule orbitals and not the ions themselves

What I did

12:34 PM

This morning I tried pt get the benzene-Ni SAPT going, as well as the pyrrole-SAPT. I did not succeed

I decided that the optimisations are not sufficient for the ion pairs, so we’re re-optimising in the gas phase (Pis4) and then will throw in CPCM instead of SMD.

I’ve been nursing the Psi4 opt jobs to try and get them to go through cleanly.

5:11 PM

I kept babying more of the ion pair jobs to just try and get them through. Some are getting there!

I decided to re-optimise the troublesome nickel jobs in psi4 and have chucked those on the cluster

I did some more bash script writing to make it easier to check the energy and geometry of psi4/gaussian jobs

I found out that PCMSolver is not parallelised, hence why it’s such a bottleneck to use in Psi4