Multiple fixes (#2) · grimme-lab/enso@b73aa74 · GitHub

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Multiple fixes (#2)

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- thermostatistical correction refined

- checked for wrong functional in TM/control file

-  fixed wrong or missing PATH handling of external programs

-  fixed ORCA version-number read in

- increased memory for TM rpacor (shielding constant) calculations

- added error to be reprinted if high RMSD between DFT and GFN geometries for thermostatistical correction

- reformatted parts of the code

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fabothch committed Dec 9, 2019

1 parent 301941d commit b73aa74