xtb_wrapper.h File Reference

#include <array>
#include <occ/core/dimer.h>
#include <occ/core/molecule.h>
#include <occ/crystal/crystal.h>

Include dependency graph for xtb_wrapper.h:

Classes
class	occ::xtb::ExternalXtbCalculator
	External-process GFN1/GFN2 driver: shells out to an xtb binary and exchanges geometry/energy via fixed-name files in the current working directory. More...

Namespaces
namespace	occ
namespace	occ::xtb