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Dear all,
Can BAGEL output thermochemistry e.g. enthalpy and gibbs free energy, after the hessian and frequency calculation? I couldn't find the thermochemistry information after the hessian calcul…
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As noted by @ViktoriiaBaib, thermochemistry jobs using thermochemistry from ASE currently fail if there are imaginary modes because ASE itself throws a ValueError [here](https://gitlab.com/ase/ase/-/b…
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Add equations for thermochemistry and electrolysis. End is in sight!
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Need to change this once and for all.
**Idea:**
All job-functions return a Results object.
Results object will have attributes such as:
- energy (filled by Singlepoint, Optimizer)
- gradien…
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Hi,
I am using RMG 2.2.1 version on python interface.
I generated a mechanism of ethanol using GriMech, BurkeH2O2inN2 and Aramco2.0 as my kinetic library.
The mechanism works very well in calc…
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I'm in the process of importing a gasoline surrogate mechanism from LLNL into RMG. Most of the reactions have the following format:
H+O2O+OH 3.547E+15 -0.406 1.660E+04
REV/ 1.027E+1…
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### Bug Description
Entire run fails due to Invalid k(E) values computed for path reaction.
I was running a model in RMG, and recived the following traceback:
```python
File "/home/kfir4444/Co…
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I want to run the example for e85 reaction as given under RMG-Py path. I followed the procedures for installation and also updated all the database from github. RMG successfully executed for some exam…
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Hey everyone!
I'm trying to run a diethyl sulfide mechanism simulation.
The reaction stops after 'For reaction generation 1 process is used.', and does not move any further.
I attached input …
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Hi,
I've recently noticed the thermochemistry feature and it's a really useful tool, so thank you a lot!
I also saw the
#dump('IR\n')
#dump('Raman\n')
comments, so I would like to ask if we …