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gayverjr / opencap

An open source program for the description of metastable electronic states in molecules.
https://gayverjropencap.readthedocs.io/en/latest/index.html
MIT License
19 stars 7 forks source link

Bug in Molcas parser: No shift in Heff #29

Closed gayverjr closed 3 years ago

gayverjr commented 3 years ago

Parser should be made more robust to handle this situation. Users in the meantime can supply a custom heff, or just add the line:

"Output diagonal energies have been shifted. Add 0.00000000000000"

See attached outputs. fixed.txt fails.txt