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eshift
Julien Steffen edited this page May 3, 2023
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ESHIFT [value1] [value2, if needed]
The constant energy shifts (E_QM) for all QMDFFs to be used (in Hartrees).
If one QMDFF is used, one number must be given, for two QMDFFs, two numbers must be given.
In an evbopt
calculation, the shifts are corrected slightly to reproduce exactly the first and last structure of the given set of reference data (assuming that they represent reactants and products asymptotics). This can be deactivated by the keyword shift_manual.
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