xtb_calculator.h File Reference

#include <array>
#include <occ/core/dimer.h>
#include <occ/core/molecule.h>
#include <occ/core/vibration.h>
#include <occ/qm/wavefunction.h>
#include <occ/xtb/gfn2_engine.h>
#include <occ/xtb/gfn2_parameters.h>
#include <occ/xtb/gfn2_periodic_calculator.h>
#include <occ/xtb/periodic.h>
#include <occ/xtb/scc.h>
#include <occ/xtb/solvation_interface.h>
#include <occ/xtb/xtb_result.h>
#include <memory>
#include <optional>

Include dependency graph for xtb_calculator.h:

Classes
class	occ::xtb::XtbCalculator
	In-tree GFN2-xTB calculator. More...

Namespaces
namespace	occ
namespace	occ::crystal
	functionality related to periodic crystal structures, space groups, symmetry operations
namespace	occ::xtb