Index

C

Calculator (class in xtb.interface)

check() (xtb.interface.Environment method)

E

Environment (class in xtb.interface)

G

get_bond_orders() (xtb.interface.Results method) get_charges() (xtb.interface.Results method) get_dipole() (xtb.interface.Results method) get_energy() (xtb.interface.Results method) get_error() (xtb.interface.Environment method) get_gradient() (xtb.interface.Results method) get_method() (xtb.utils method) get_number_of_orbitals() (xtb.interface.Results method)

get_orbital_coefficients() (xtb.interface.Results method) get_orbital_eigenvalues() (xtb.interface.Results method) get_orbital_occupations() (xtb.interface.Results method) get_virial() (xtb.interface.Results method) GFN0xTB (xtb.interface.Param attribute) GFN1xTB (xtb.interface.Param attribute) GFN2xTB (xtb.interface.Param attribute) GFNFF (xtb.interface.Param attribute)

I

IPEAxTB (xtb.interface.Param attribute)

M

Molecule (class in xtb.interface)

P

Param (class in xtb.interface)

R

release_external_charges() (xtb.interface.Calculator method) release_output() (xtb.interface.Environment method)

Results (class in xtb.interface) run_qcschema() (in module xtb.qcschema.harness)

S

set_accuracy() (xtb.interface.Calculator method) set_electronic_temperature() (xtb.interface.Calculator method) set_external_charges() (xtb.interface.Calculator method) set_max_iterations() (xtb.interface.Calculator method)

set_output() (xtb.interface.Environment method) set_solvent() (xtb.interface.Calculator method) set_verbosity() (xtb.interface.Environment method) show() (xtb.interface.Environment method) singlepoint() (xtb.interface.Calculator method)

U

update() (xtb.interface.Molecule method)

X

xtb.ase (module) xtb.ase.calculator (module)

xtb.interface (module) xtb.qcschema.harness (module)