ADF User's Guide - Index

A , B , C , D , E , F , G , H , I , L , M , N , O , P , Q , R , S , T , U , V , X , Z

A

• A1Fit [1]
• Allow [1]
• Allpoints [1]
• Alternative Element [1]
• Atoms [1]
• Atoms [1]
• Atoms [1]
• Atoms [1]
• Atoms:Basic [1]
• Atoms:Basic [1]
• Atoms:Mass [1]
• Atoms:Type [1]
• Atoms:Type [1]

B

• Basic Atom [1]
• Basis Set [1]
• Basis Set:Linear Dependency [1]
• Basis Set:Superposition Error (BSSE) [1]
• Broken Symmetry [1]
• BSSE [1]

C

• Charge [1]
• Charge [1]
• Charge:Nuclear [1]
• Charge:Nuclear [1]
• Charge:Total, Fractional [1]
• Comment [1]
• Comment in Input, Echoed in Output [1]
• CommTiming [1]
• Constants to Customize Data in Input [1]
• Coordinates:MOL Format [1]
• Coordinates:MOPAC Format [1]
• Coordinates:XYZ Format [1]
• CorePotentials [1]
• Correlation [1]
• Create [1]
• Create [1]
• CSOV [1]

D

• Debug [1]
• Define [1]
• Density Functional [1]
• Dependency [1]
• DIIS [1]
• Direct SCF [1]
• Disk [1]

E

• Efield [1]
• Electric Field (homogeneous, Point Charges) [1]
• Electric Field Gradient [1]
• Electrons:Number of [1]
• ElectronSmearing [1]
• ElectronSmearing [1]
• ElectronSmearing [1]
• End Input [1]
• Energy:Orbital [1]
• Energy:Orbital [1]
• Eprint [1]
• EpsFit [1]
• ESR [1]
• ESR [1]
• Exchange [1]
• Excitation [1]
• Excitation Energies [1]
• Excited States [1]
• Execution of ADF [1]
• Expressions to Represent Numerical Data [1]

F

• File [1]
• Fit:Functions [1]
• Fit:Linair Dependency [1]
• Fit:Procedure, Accuracy [1]
• FitElstat [1]
• Force Constants [1]
• Fragment [1]
• Fragment:File [1]
• Fragment:File [1]
• Fragment:File [1]
• Fragments [1]
• FragOccupations [1]
• Frequencies [1]
• Frequencies [1]
• Frequencies [1]
• Frequencies [1]
• Frequencies [1]
• Frozen Core [1]
• Frozen Core [1]
• Frozen Core [1]
• Frozen Core [1]
• FullFock [1]
• FullSCF [1]
• Functions to Customize Data in Input [1]

G

• G-tensor [1]
• Geometry [1]
• Geometry Optimization [1]
• Geometry Optimization [1]
• Geometry Optimization [1]
• Geometry Optimization:Constraints [1]
• Geometry Optimization:Constraints [1]
• Geometry Optimization:Symmetry [1]
• Geometry:Orientation [1]
• Geometry:Units of Length, Angle [1]
• Geometry:Units of Length, Angle [1]
• GeoVar [1]
• Geovar [1]
• GGA, Generalized Gradient Approximation [1]
• Ghost Atom [1]
• Gradient corrections to LDA [1]

H

• Hessdiag [1]
• Hessian:Initial Value [1]
• Hessian:Initial Value [1]
• Hesstest [1]
• Hyperfine Interaction [1]
• Hyperfine Interaction [1]

I

• I/O [1]
• Inline [1]
• IntegerMemBlock [1]
• Integration [1]
• Integration [1]
• Integration [1]
• Integration [1]
• Integration [1]
• Internal Coordinates [1]
• Intrinsic Reaction Coordinate [1]
• Ionization [1]
• IRC [1]
• IRCstart [1]
• Iterations [1]

L

• LDA [1]
• LDA, Local Density Approximation [1]
• Linear Transit [1]
• Linear Transit [1]
• Localized Orbitals [1]
• LocOrb [1]
• LogicalMemBlock [1]

M

• Mass [1]
• Mass:Atomic [1]
• Mass:Atomic [1]
• MaxMemoryUsage [1]
• Memory:Size of Allocation Blocks [1]
• Memory:Total Usage [1]
• ModifyStartPotential [1]
• Multiplets [1]

N

• NMR Chemical Shifts [1]
• Non-Local (Gradient) DFT corrections [1]
• NoPrint [1]
• NoSave [1]
• Numerical Integration [1]
• Numerical Integration [1]

O

• Occupations [1]
• Occupations [1]
• Occupations [1]
• Orbital Localization [1]
• Output [1]
• Output [1]
• Output [1]

P

• Plotting:Orbitals, Density, Potentials [1]
• Point Charges [1]
• Polarizability [1]
• Polarizability [1]
• Polarizability [1]
• Population Analysis [1]
• Population Analysis [1]
• Potential:at Nucleus [1]
• Potential:Electrostatic [1]
• Potential:Electrostatic [1]
• Print [1]
• Program:Control of Execution [1]
• Program:Flow Control [1]
• Program:Internal Checks [1]
• Pseudopotentials [1]

Q

• QM/MM [1]
• Qtens [1]

R

• RadialCoreGrid [1]
• Raman Intensities [1]
• Reaction Path [1]
• RealMemBlock [1]
• Relativistic [1]
• Relativistic [1]
• RemoveFragOrbitals [1]
• Response [1]
• Restart [1]

S

• Save [1]
• SCF [1]
• Skip [1]
• SlaterDeterminants [1]
• Solvation [1]
• Solvent Effects [1]
• Spin [1]
• Spin-Orbit Coupling [1]
• StopAfter [1]
• StringMemBlock [1]
• Symmetry [1]
• Symmetry [1]
• Symmetry:Breaking [1]

T

• Tails [1]
• TDDFT [1]
• Thermo [1]
• Thermodynamics [1]
• Title [1]
• Transition State [1]
• Trigonometric Functions [1]

U

• Units [1]
• Units [1]
• Units:Length, Angle [1]
• Unrestricted [1]

V

• Vectorlength [1]

X

• XC [1]
• XPS [1]
• XPS [1]

Z

• Z-matrix [1]