-
I am trying to generate a model for propylcyclohexane and air mixture for the equivalence ratio ranging from 0.5-2 with maximumEdgeSpecies value of 10000. But, when I run rmg job the final model edge …
-
I run Psi4 version 1.4 and Python 3.8 on Ubuntu 20.04.1. I wanted to calculate termochemistry properties and found that running the following:
```
frequency("scf")
frequency("hf")
```
somehow bro…
-
-
I have not expanded the bidentate family set much, because we still haven't worked out how to handle them in the thermo tree. Once we do, here are two families to add:
## DoubleBond_to_Bidentate:
…
-
The units in the parsed energies seem to be non-coherent. For instance: `ccget freeenergy dvb_ir.out` returns `-382.164915` (in Hartree) when `ccget scfenergies dvp_ir.out` returns `array([-10403.1374…
-
Hello, when I used RMG 3.1.0 generation mechanism, I used an already completed mechanism as a seed mechanism to generate a new mechanism, an error occurred as follows, how can I solve it?
RMG.log
…
-
Hello
This is maybe not an issue, but merely an issue for my usage, I don't know.
It tested both packages on this matrix (a stoechiometry matrix):
```
m =
[0 0 2 0 0 2 0 2;
0 0 2 0 0 0 2 …
-
### PyKED/ChemKED version
v0.1.5
### Code sample
```
...
experiment-type: Species profile
apparatus:
kind: shock tube
institution: Stanford University
facility: stainless steel …
-
I tried using this code to generate the potential energy curve for the CF molecule and I got this error message: …
-
When I am simulating a chemical reaction with O=c1[nH]c2ccsc2[nH]1,O=P(Br)(Br)Br it is showing me an error.
Traceback (most recent call last):
File "rmg.py", line 118, in
main()
File "rm…