open-shell WBOs #833
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open-shell WBOs #833
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Albkat
commented
Jul 11, 2023
•
Albkat
commented
- add Wiberg-Mayer bond orders for open-shell cases
- add corresponding regression test (for GFN2)
Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
awvwgk
reviewed
Jul 11, 2023
src/scf_module.F90
Outdated
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| call get_wiberg(mol%n, basis%nao, mol%at, mol%xyz,wfn%P, S, wfn%wbo,basis%fila2) | ||
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| ! unrestricted case ! |
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That would be (restricted) open-shell rather than unrestricted. For unrestricted two spin channels are necessary
marcelmbn
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Aug 15, 2023
* add WBO for open-shell case Signed-off-by: albert <92109627+Albkat@users.noreply.github.com> * add test for WBO Signed-off-by: albert <92109627+Albkat@users.noreply.github.com> * add WBO lit refs and refine comments --------- Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
gorges97
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Mar 27, 2024
* add WBO for open-shell case Signed-off-by: albert <92109627+Albkat@users.noreply.github.com> * add test for WBO Signed-off-by: albert <92109627+Albkat@users.noreply.github.com> * add WBO lit refs and refine comments --------- Signed-off-by: albert <92109627+Albkat@users.noreply.github.com> Signed-off-by: Johannes Gorges <58849467+gorges97@users.noreply.github.com>
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