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ReactionMechanismGenerator
ARC - Automatic Rate Calculator
**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...
Two small fixes for the atom mapping module.
**Describe the bug** When parsing frequencies from Molpro's output, if the output has imaginary frequencies (as in the example output), then the function returns them as non-negative. example: ```python >>>...
**Describe the bug** A reaction family could not be found for the reaction C3H6-2 + O C3H6O. **How to reproduce** ```python from arc.rmgdb import make_rmg_database_object, load_families_only from arc.reaction import ARCReaction...
The new added level of theory and other features allow us to find conformers considering solvation effect. It includes opening a subprocess to run multi_species opt job with solvent over...
Due to acquiring a subscription to Azure, we need to update ARC to allow for the usage of Azure as well as ESS like QCHEM. Please see the list below...
This PR includes QChem as an adapter and also provides updates to the Molpro adapter
Updated settings.py function for determining the path to the python environments Updated the channels we use for finding pkgs when installing pkgs to arc_env (and also alphabeticized)
We can consider adding an adapter for MRCC (https://www.mrcc.hu/index.php), which is a free ESS for non-commercial usage. It was used by [this study](https://www.sciencedirect.com/science/article/pii/S001021802100451X) and seems to give accurate energies, I...
Added a method for generating TS structures from atom mapped reactants and products. The method works for unimolecular reactions, and at present is only implemented for isomerization reactions.
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ARC - Automatic Rate Calculator