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energies_ref

Julien Steffen edited this page May 3, 2023 · 1 revision

ENERGIES_REF [filename]

For a EVB coupling term optimization with evbopt, the energies calculated by the chosen QM reference method are listed in the given file.

The energy unit must be Hartrees, the file should contain only one floating point number per line, each corresponding to a geometry given in coords_ref.

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