RMG-database

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I have corrected this data for the species errors that we have encountered so far, including the species with the ground state electron configuration errors

amarkpayne

Full model chemistry is `#uHF dlpno-ccsd(t)-f12 cc-pvtz-f12 aug-cc-pvtz/c cc-pvtz-f12-cabs TightSCF tightPNO`. In the coming days I will do data validation on this and the other model chemistries being added, so...

amarkpayne

Add energies for DLPNO methods, B3LYP-D3BJ/def2-TZVP, wB97X-D/def2-TZVP, and wB97M-V/def2-TZVP. Fitted with Arkane. Br not available for DLPNO-F12 methods.

cgrambow

Add in DLPNO-CCSD(T)/def2-tzvp//wb97xd/def2tzvp model chemistry into the reference database

2

Thanks to @dranasinghe for the calculations!! This PR also fixes some issues with existing species in the reference species database

amarkpayne

(TZ PR) Add dlpno-ccsd(t)-f12/cc-pvtz//wb97m-v/def2-tzvpd to the reference database

3

I used the method of just calculating the single atoms. For hydrogen, I just took the final energy given after the SCF stage, as Orca cannot handle the couple cluster...

amarkpayne

This is a correction to #393. The skeleton labels were added, both directions in the ring are considered, and a 2nd degree neighbor is also forbidden.

alongd

Upon merging 4 models, I wanted to run the merged model further, which required using the `importChemkinLibrary.py` script to convert the newly created `chem.inp` into new thermo and kinetics libraries....

kspieks

Removed database entries

8

I'm writing this issue as a place to store entries removed from RMG-database. Sometimes changes in code or questionable sources may make us want to remove some (hopefully temporarily). Putting...

nyee

when running importChemkinLibrary.py as below python importChemkinLibrary.py chem.inp species_dictionary.txt nameofthePES it shows the error as below. Traceback (most recent call last): File "importChemkinLibrary.py", line 16, in from rmgpy.chemkin import loadChemkinFile,...

jeehyunatrmg

Adding halogen nodes, AtomType for monovalent (non-terminal) atoms

2

This issue is related to halogens PR: https://github.com/ReactionMechanismGenerator/RMG-database/pull/392 When adding halogen atoms to the kinetics trees, I removed halogen atoms (F, Cl, and Br) from the `R!H` atomtype. Because I...

davidfarinajr