Wednesday, 15. January 2020¶
To Do:
- Read up on SAPT
- Figure out how to extract useful NBO data from calcs
- Check output from ethene molclus calcs
- Check SAPT output from Ethyne-NTF2
- Check HF NBO calcs
- Check NTF2 molclus calcs
- Then get ethene HF calcs on
- Check ethene energy calcs
-
Try optimising palladium with ligands (\(\ce{Pd(II)Cl4^{2-}}\))since the ligands themselves would play a role in the interaction, this just isn’t viable. -
Perhaps ruthenium might be another option (\(\ce{Ru(III)Cl3}\))peter doesn’t like to fragment periodic systems
What I Did¶
I didn’t have the most productive day, It was mostly spent chatting and waiting. I got the rest of the molclus jobs running, so there’s currently a massive queue on monarch ATM.
I also started the ethyne SAPT jobs, using a smaller aug-cc-pVDZ basis set (aug-cc-pVTZ-DK/aug-cc-pVTZ for Pd and Ni respectively). These are also running without CCD and with a frozen core to try and decrease job time.
The PD ethyne/ethene jobs have been put on hold for the time being. Will discuss this further with Katya.
In the evening¶
I actually had a pretty decent night and wrote up a jupyter notebook script to process the homo-lumo data and autogenerate some plots for it as well.
It makes me feel a little bit more competent that my coding skills are vaguely transferable and that I even remember some python syntax stuff.
Progress Matrix¶
(1=Single Opt, 2=Pair opt, 3=HF, 4=SAPT )
Anions¶
BF2(CF3)2 | BF4 | C(CN)3 | Cl | NTF2 | N(CN)2 | |
---|---|---|---|---|---|---|
Ethane | 2-IP | 2-IP | 2-IP | 2-IP | 2-IP | 2-IP |
Ethene | 3-done | 3-done | 3-done | 3-done | 3-done | 3-done |
Ethyne | 4-IP | 4-IP | 4-IP | 4-IP | 4-IP | 4-IP |
Benzen | 2-IP | 2-IP | 2-IP | 2-IP | 2-IP | 2-IP |
Furan | 2-IP | 2-IP | 2-IP | 2-IP | 2-IP | 2-IP |
Pyrrole | 2-IP | 2-IP | 2-IP | 2-IP | 2-IP | 2-IP |
Cations¶
Na | C1MPyr | ImidMe2 | NMe4 | PMe4 | |
---|---|---|---|---|---|
Ethane | 2-IP | 2-IP | 2-IP | 2-IP | 2-IP |
Ethene | 3-done | 3-done | 3-done | 3-done | 3-done |
Ethyne | 4-IP | 4-IP | 4-IP | 4-IP | 4-IP |
Benzen | 2-IP | 2-IP | 2-IP | 2-IP | 2-IP |
Furan | 2-IP | 2-IP | 2-IP | 2-IP | 2-IP |
Pyrrole | 2-IP | 2-IP | 2-IP | 2-IP | 2-IP |
Metals¶
Ni | Pd | |
---|---|---|
Ethane | 2-IP | 2-IP |
Ethene | 3-done | 2-FAIL1 |
Ethyne | 4-IP | 2-FAIL1 |
Benzen | 2-IP | 2-IP |
Furan | 2-IP | 2-IP |
Pyrrole | 2-IP | 2-IP |