# Monday, 13. January 2020¶

To Do:

• Figure out how to extract HOMO-LUMO data of just one fragment
• Figure out how to optimise Ethyne-Pd without it ripping itself apart. (it’s just it’s nature)
• Read paper for group meeting from Peter

## What I Did¶

I compiled openbabel for massive, set up some SAPT scripts, started running some ethene jobs and looked over the palladium and nickel output files.

I also started the Pd-Ethyne HF job, so that we can see if there is any interaction at a not-self destructing distance

## What I Learned¶

While we still couldn’t get the palladium jobs to optimise nicely, we did find out some useful stuff, namely:

Seems to lower the HOMO energy, side on (next to the triple bond) stabilising the transition structure by mixing with the $$\pi$$ orbitals.