Mark Payne

Isodesmic improvements

3

### Motivation or Problem There are a few improvements I made to the isodesmic reactions code in RMG as part of the work on an upcoming BACs paper. With these...

Parse rotational constants and molecular mass for Gaussian logs

12

# Purpose Currently, cclib has the ability to parse rotational constants and molecular mass from MOPAC log files (I think this functionality was added to cclib long ago by RMG...

Feature: Access to Multiple Versions of the RMG Documentation

6

### Motivation or Problem Currently, the RMG documentation on the website is based on the current version of master. This can create problems when a user who installed the "binary"...

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

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...

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

(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...

Fix missing path debug

2

I caught a typo in the messages the Arkane adapter returns when file paths are missing. While I was at it, I figured I would quickly refactor this code so...

Allow user to input paths to previous jobs

3

fixes #347 There are many times when a user might want to calculate a species at a higher sp level using a previously calculated geometry (for example, when updating the...

How to use frequencies from old ARC jobs

2

**Describe what you are trying to achieve** I am currently trying to calculate some species thermochemistry using DLPNO in ARC. I have previously calculated the geometry/frequency for the species at...