Index A | B | C | D | E | F | G | H | I | K | L | M | N | O | P | Q | R | S | T | U | V | X | Y | Z A A-Tensor Accuracy alternative elements AMS driver, [1] Analysis Atomic Charges Atomic charges Atoms B Bader Analysis Band Gap Band gap calculations Band Structure Basis Set basis set superposition error Becke Grid BerryPhase Brillouin zone (BZ) Broken Symmetry BSSE Bulk Modulus C Charge Charges CM5 (charge model 5) Collinear COOP Coordinates COSMO D Density Fitting DFT-1/2 DFT-D3 DFT-D3(BJ) DFT-D4 DIIS Dipole Gradients Dipole Moment, [1] Direct Method DOS E EELS Effective Mass EFG Elastic Tensor Elastic tensor, [1] Electric Field Electron energy density Electronic Transport ELF Entropy EPR ESR evGW Exchange-Correlation Functionals Excited States F Fat Bands Fermi Surface Form Factors Fragments Free Energy Frequencies Frozen Core G G-Tensor G0W0 G3W2 Geometry Geometry Optimization GGA+U GGA-1/2 ghost atoms GTO Basis Set GW H Hartree-Fock Hartree-Fock Exchange Hessian, [1] Hirshfeld Charges Homogeneous Electric Field HSE HubbardU I Infrared (IR) spectra / Normal Modes Internal Energy IRC (Intrinsic Reaction Coordinate) Isotopes K K-Space L Lattice Vectors LDA-1/2 LDOS, [1] LIBXC Linear Transit M Magnetic Field Magnetization MBPT Mobility Model Hamiltonian Molecular Dynamics Molecules detection MP2 Mulliken Analysis Multisecant MultiStepper N NEB (Nudged Elastic Band) NEGF NMR Non-Collinear Normal Modes NQCC Nuclear Gradients / Forces Nuclear model Numerical Integration O OEP OPWDOS P PDOS PEDA PEDA-NOCV PES PES point character PESScan (Potential Energy Surface Scan) Phonons, [1] Plotting Crystal Orbitals, [1] Plotting Densities Plotting NOCV Deformation Densities Plotting NOCV Orbitals Point Charges Potential Energy Surface Properties Properties at Nuclei Q Q-Tensor qsGW QTAIM R Radial Grid Range-Separated Hybrids Reciprocal Space Recommendations Relativistic Effects Resolution of the Identity Restarts RPA S SCF Options Shear Modulus Shielding Tensor Single Point site occupancy SM12 Solvation Solvation Model 12 Solvent Effects Specific Heat Spin-orbit STM STO Basis Set Stress tensor Structure Relaxation Symmetry T Task TDCDFT Technical precision Thermodynamic Thermodynamic properties Tight binding Transition State Search U Unrestricted calculation V VCA VCD (Vibrational Circular Dichroism) Vibrational Analysis virtual crystal approximation Voronoi Charges (VDD) Voronoi Grid X X-Ray xyz Y Young Modulus Z Zero-point Energy ZlmFit ZORA
