Tuesday, 11. February 2020

To do

• Read deeper into SAPT
• Check opt jobs
  • Get completed opt jobs on to HF
  • Get completed opt jobs on to SAPT
• Check benzene-Ni
  • get on to HF and SAPT if completed

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

What I did

11:39 AM

Women and girls in chemistry morning tea!… I was playing around with benzene-Ni though.

Most of the ion pair PCM opt jobs completed, but benzene-low and ethane-low did not. I’ve restarted those jobs which failed.

3:57 PM

Post group meeting and I feel a little disheartened by hearing how much people know and how skilled other people are with data manipulation…

I’ve processed some of the optimised ion pairs and have put them in to SAPT and HF. I’ve kept trying with benzene-Ni, but it’s just not converging.