xTB, GFN2-xTB open-shell calculations #965
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AndresOrtegaGuerrero
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Dear DFTB+ community,
I was wondering if you could help me with something? How can I enable open-shell systems calculations while using GFN2-xTB ?? I used this option,
I keep getting this error
-> Missing child: SpinConstants
How can I get these constants for different transition metals or lanthanides?
Or how can I get the simulations to run?
thank you
best,
Andres
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