Absolute energies missing from thermo.dat file

QChASM / Aaron

AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions.

GNU General Public License v3.0

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Absolute energies missing from thermo.dat file #28

Closed swheele2 closed 6 years ago

swheele2 commented 6 years ago

The absolute energies are often not printed to the thermo.dat file

See /home/swheele2/Aaron_examples/new_Example1 on Ada

swheele2 commented 6 years ago

Fixed. It was only printing absolute thermochemistry if there were multiple conformers. Also cleaned up and simplified the printed tables of thermochemical data.