tblite_xtb_config Struct Reference

Configuration for calculator setup. More...

#include <calculator.h>

Data Fields
double	smooth_cutoff
	Smooth cutoff for the Fermi function in the GFN-xTB method (in Hartree)

Detailed Description

Configuration for calculator setup.

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The documentation for this struct was generated from the following file:

• /home/runner/work/tblite/tblite/include/tblite/calculator.h