NellyMitnik

Results 5 issues of NellyMitnik

I got the following trace when simulating an RMG-genrated Chemkin file usng RMG's constant T/P reactor: ```ChemkinError Traceback (most recent call last) [/tmp/ipykernel_1667806/515436996.py](https://file+.vscode-resource.vscode-cdn.net/tmp/ipykernel_1667806/515436996.py) in 1 species, reactions = load_chemkin_file(path=chemkin_path, ---->...

**Describe the bug** I was running CBS-QB3 calculation for some species. The last species that appears in `arc.log` was this one: `[O]C=CC=C=CO` : `Species C5H5O2[43] is not oriented correctly around...

Type: Bug

While working on 2-nbutylfuran: `CCCCC1=CC=CO1` for a BDE job, some Gaussian jobs weren't computed (such as SP jobs) due to using a pipe. An example line: `Running local job array...

### Bug Description Hi, I'm trying to run a sensitivity analysis (SA) in RMG for 9 different conditions (range of T and P). I've noticed that when reaching 1 bar...

bug

**Describe the bug** For documentation purpose: While running opt job for OH specie in Orca as part of finding the frequency scaling factor project, I encountered the following error in...

Type: Bug