Alon Grinberg Dana
Alon Grinberg Dana
We currently forbid many H-abstraction reactions which are disproportionation, such as: `OH + C2H5 = H2O + birad-C2H4` But we don't forbid the similar cases involving multiple bonds:  ...
Excited states and electronic structures of radicals, and their incorporation/representation in RMG
This issue is related to the recent efforts of including and better representing excited species (#171, #172). We have data for reactions of excited OH* from the FFCM1 project (including...
We can consider adding an adapter for MRCC (https://www.mrcc.hu/index.php), which is a free ESS for non-commercial usage. It was used by [this study](https://www.sciencedirect.com/science/article/pii/S001021802100451X) and seems to give accurate energies, I...
Added a method for generating TS structures from atom mapped reactants and products. The method works for unimolecular reactions, and at present is only implemented for isomerization reactions.
We should aim to support Pyhton 3.11 soon following RMG, see https://github.com/ReactionMechanismGenerator/RMG-Py/pull/2553
We should implement the accurate HEAT protocol in ARC, see: https://doi.org/10.1063/1.1811608 https://doi.org/10.1063/1.2206789 https://doi.org/10.1063/1.2835612 Also see here: https://github.com/jhthorpe/superHEAT/tree/main
The species is: Smiles: `CCCC=CC[C]C=O` adjlist: ``` 1 O u0 p2 c0 {8,D} 2 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} 3 C u0 p0 c0 {2,S} {6,S} {12,S}...
ARC reports once an hour the "currently running jobs" in its log file. For long jobs these reports are repetitive, and clutter the log file. We should consider reporting the...