Index A | B | C | D | E | F | G | H | I | K | L | M | N | P | S | T | V | X | Y | Z A AMS driver, [1] Atomic charges Atoms B Band structure Bond orders Bulk modulus C Charge charge transport properties Coordinates D Dipole Gradients Dipole Moment Dispersion correction E Elastic tensor, [1], [2] electron mobility Electronic transport Entropy F Fat bands fluorescence Franck-Condon factors Free energy Frequencies G GBSA GCMC (Grand Canonical Monte Carlo) Geometry Geometry Optimization GFN-xTB H Hessian, [1] hole mobility Homogeneous Electric Field I Infrared (IR) spectra / Normal Modes Internal energy IRC (Intrinsic Reaction Coordinate) Isotopes K k-space integration L Lattice Vectors Linear Transit M Mayer bond orders Molecular Dynamics Molecules detection N NEB (Nudged Elastic Band) NEGF Normal modes Nuclear Gradients / Forces P PES PES point character PESScan (Potential Energy Surface Scan) Phonons, [1] phosphorescence Point Charges Potential Energy Surface S Self consistent charges Shear modulus Single Point Slater-Koster based DFTB Solvation model Specific heat Stress tensor T Task Thermodynamic properties, [1] Transition State Search V VCD (Vibrational Circular Dichroism) Vibrational Analysis vibrationally resolved electronic spectra X xTB xyz Y Young modulus Z Zero-point energy
