Tuesday, 14. January 2020¶
To Do:
- Read up on SAPT
- Figure out how to extract HOMO-LUMO data of just one fragment
- Perhaps another type of bond analysis?
-
Read paper for group meeting from Peter(I tried :( ) - 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 Ethyne-PD HF calc
SAPT crashed again, this time because it couldn’t access the scratch directory, so I fixed up the scripts and resubmitted
The Ethyne-PD job showed no interaction at the distance computed
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 | ||||||
| Ethene | 2-Done | 2-Done | 2-Done | 2-Done | 2-IP | 2-Done |
| Ethyne | 3-Done | 3-Done | 3-Done | 3-Done | 4-IP | 3-Done |
| Benzen | ||||||
| Furan | ||||||
| Pyrrole |
Cations¶
| Na | C1MPyr | ImidMe2 | NMe4 | PMe4 | |
|---|---|---|---|---|---|
| Ethane | |||||
| Ethene | 2-Done | 2-Done | 2-Done | 2-Done | 2-Done |
| Ethyne | 3-Done | 3-Done | 3-Done | 3-Done | 3-Done |
| Benzen | |||||
| Furan | |||||
| Pyrrole |
Metals¶
| Ni | Pd | |
|---|---|---|
| Ethane | ||
| Ethene | 2-IP | 2-IP |
| Ethyne | 3-Done | 2-FAIL1 |
| Benzen | ||
| Furan | ||
| Pyrrole |
-
Ethyne-Pd can’t be optimised to a minimum without it’s tearing the ethyne apart and attempts to obtain useful information from a single point calculation on an assumed geometry present results that cannot be trusted. ↩