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Currently, all(-ish?) method names include a `get_`. Is this necessary? (I don't like it particularly, that's why I'm asking.)
cc @ecisneros8 @MTCam
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Is there any way at all to compute virial stress using PySCF and DFT computations? I see that in the case of HF one can compute a Hessian, is this also possible using DFT?
Sorry for the vague quest…
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## Model Description
This model is a multiphysics RZ model of the Molten Salt Fast Reactor that solves the steady-state thermochemistry of the system using a multiphysics restart currently on VTB. C…
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Ring opening reactions by a unimolecular C-C scission lead to structures having two unpaired electrons, biradicals.
If these are 1,4 biradicals, then these species quickly undergo a beta scission of t…
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The reaction ROOH + R. = ROO. + RH has an exact match in the RMG database, indicated with '[AJ]'.
It was suggested that this was calculated by Amrit Jalan - however reading his thesis, unless I am mak…
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See: https://arxiv.org/pdf/1802.06900.pdf
A minimal working model can take just the bulk modulus. Ideally it would take the full elastic tensor, but even just a bulk modulus version would be very n…
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Test-h2co has a warning at the end
MODE FREQ(CM**-1) SYMMETRY RED. MASS IR INTENS. RAMAN ACT. DEPOLARIZ.
1 86.452 B2 3.821881 0.672525 2.946837 0.750000
2 …
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A job with QMTP suddenly ended like this:
```
Created new species: C10H11O6J(11657)
Created new forwards 1,3_Insertion_ROR reaction: C4H3O2J(10201) + C6H8O4(120) --> C10H11O6J(11657)
Pre-existing suc…
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### Topic
General area which your question is related to.
- [ ] Running an RMG job. Specifically, I am interested in solubility calculations. Their descriptions can be found in chapter 15 in the do…
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General area which your question is related to.
- [√ ] Arkane (formerly CanTherm)
Question
Dear RMG Team,
[cal rate.zip](https://github.com/ReactionMechanismGenerator/RMG-Py/files/15458282/c…