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xiaoruiDong / RDMC

Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
https://xiaoruidong.github.io/RDMC/
MIT License
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Handling composite method calculation in GaussianLog #28

Open xiaoruiDong opened 2 years ago

xiaoruiDong commented 2 years ago

There are difficulties in parsing gaussian logs of composite method (cbs-qb3, gn, wn):

  1. Doesn't recognize syntax like cbs-qb3(sp) or g4(noopt).
  2. Several sp energies are calculated in the job file, but only 1 'converged' geometry.