Bug fix with MSREACT unpaired electrons error with latest xtb/tblite #418
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… for the mscid and msei mode Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
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Looks good to me and should resolve the bug described in issue #415 , that occurs with the latest xtb version. |
Signed-off-by: Jonathan Schöps <s6jtscho@uni-bonn.de>
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Description
This pull request addresses a bug reported in issue #415, where the number of unpaired electrons was not correctly passed to
xtb/tblitecalculations. This led to incorrect spin states being used in some calculations.Solution
The fix explicitly specifies the number of unpaired electrons in each
xtbcall using the--uhfflag. This ensures that the low spin spin state is consistently applied during all relevant calculations.Addition
Two new keywords,
-mseiand-mscid, were introduced as a foundational step toward supporting both modes of the msreact feature.