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#1 2025-01-24 14:15:35
- andrewshyichuk
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- Registered: 2020-02-13
- Posts: 86
EMPC keyword
In Gateway, there is a EMPC keyword, for which the manual says:
"Use point charges specified by the keyword XField when calculating the Orbital-Free Embedding potential."
What is meant by that? Are the charges treated asif they were AUXRFIL density?
EDIT: tested, the calculcation still wants AUXRFIL (or at least it complains about a missing runfile).
From the source analysis, I get the impression that this keyword is only used in seward, at 1e integrals level.
Does it simply make the program ALSO use (not ignore) point charges AND do all the OFEM things?
Last edited by andrewshyichuk (2025-01-24 18:05:28)
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