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### Topic
[Inquiry] Cyclopentadiene combustion reaction model building by RMG
### Context
I've found two references about JP-10 combustion & pyrolysis.
>> https://www.sciencedirect.com/science/a…
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Hello..
can some one tell me how can i get zero point energy and the other properties please ..! I use this code for exemple.
from pyscf import gto
from pyscf import dft
My_Mol = gto.Mole()
…
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I'm using a fairly modified version of ARC, but I don't think I've tampered with this particular aspect and I think it's a quite dangerous bug. When running CCSD(T)-F12//cc-pvdz-f12 single points that…
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With the migration to the new adjacency list format, and new atom attributes like `number of unpaired electrons`, `number of electron pairs`, and `charge`, and molecule attributes like `spin multiplic…
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https://github.com/Jansel80/ChEmTechPythonCalculator/blob/35f54441813eca89d299a253a30fee754775a12b/ChEmTechPythonCalculator/ChEmTechPythonCalculator.py#L215-L217
remove the ....=0 then change into …
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I've added some chlorine rules etc to my database (as discussed a bit in https://github.com/ReactionMechanismGenerator/RMG-database/pull/257 - will open a PR once we have it closer to working), and I …
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Hi,
Is it possible to use the RMG-Py for the automatic generation of free radicals from stable species documented in SMILES format? Since the RMG-Py can automatically generate reaction mechanism from…
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This error is occurring for the methylformate example
Reading input file "/home/francis/RMG/OW/methylformate1/input.py"...
# Data sources
database(
thermoLibraries = ['primaryThermoLibrary',…
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Greetings. I want to calculate the free energy & enthalpy changes for the binding of a series of 1+ small molecule guests, to a neutral macrocyclic host, in water. I've performed a set of calculation…
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Hi,
The codes does not seem to be able to obtain the thermochemical data for centrosymmetric linear molecules of D∞h point group. An example Gaussian output file is attached. This yields
> x ZnB…