The CP2K project : input section FRAGMENT_ENERGIES

Section FRAGMENT_ENERGIES

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%BSSE%FRAGMENT_ENERGIES.

This section contains the energies of the fragments already computed. It is useful as a summary and specifically for restarting BSSE runs. This section can be repeated and can not be optional.

Subsections

None

Section keywords

Keyword descriptions

_DEFAULT_KEYWORD_
The energy computed for each fragment
This optional keyword expects a real, and may repeat


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