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Species specific thermo modes

Open ajmedford opened this issue 11 years ago • 0 comments

If species_definitions['A'] = {'adsorbate_thermo_mode':'zero_point_adsorbate'} is specified then species 'A' should be treated as a "zero_point_adsorbate" regardless of the "adsorbate_thermo_mode" specified for the entire model. It may also be worth separating thermo corrections for adsorbates and transition states since these could be different. This is a tough problem due to the structure of ThermoCorrections, and may require some re-structuring. Putting it off for now.

ajmedford avatar Sep 14 '13 02:09 ajmedford