kzinovjev / sander-xtb

Interface between sander and xtb package
MIT License
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sander-xtb

Interface between sander and xtb package

Works by reusing the existing interface between sander and ORCA - no modifications to sander or xtb are needed. Just make sure that both xtb and the "orca" script are in the $PATH and executable.

The interface is very basic. It ignores all the variables in &orc namelist except num_threads. The GFN2 method is always used.