Table of Contents
Examples
Table of Contents
General notes on the Examples
Model Hamiltonians
Special exchange-correlation functionals
CO: asymptotically correct XC potentials
OH: Meta-GGA energy functionals
H: SIC-VWN potential
HI: Hartree-Fock
H2PO: B3LYP
MM Dispersion: Molecular Mechanics dispersion-corrected functionals
ZORA and spin-orbit Relativistic Effects
Au2: ZORA Relativistic Effects
Bi and Bi2: Spin-Orbit
Tl: Spin-Orbit unrestricted non-collinear
AuH: excitation energies including spin-orbit coupling
Solvents, other environments
HCl: COSMO
N2 and PtCO: Electric Field, Point Charge(s), use of Basis keyword
FDE: Frozen Density Embedding
H2O in water: FDE
HeCO2: FDE freeze-and-thaw
NH3-H2O: FDE energy
Ne-H2O: FDE energy, unrestricted fragments
H2O-Li(+): FDE geometry optimization
NH3-H2O: FDE geometry optimization
Acetonitrile in water: FDE NMR shielding
QM/MM calculations
pdb2adf: transforms a PDB file in a QM/MM adf-input file
QMMM_Butane: Basic QMMM Illustration
QMMM_CYT
QMMM_Surface: Ziegler-Natta catalysis
Structure and Reactivity
Geometry Optimizations
H2O: Geometry Optimization
Formaldehyde: another Optimization
Aspirin: an optimization in delocalized coordinates
AuH: Scalar-Relativistic Optimization
H2O: restraint Geometry Optimization
H2O: constraint Geometry Optimization
LiF: optimization with an external electric field or point charges
Transition States, Linear Transits, Intrinsic Reaction Coordinates
HCN: LT, Frequencies, TS, and IRC
HCN: transition state search with the CINEB method
C2H6 internal rotation: TS search using partial Hessian
CH4+HgCl2⇔CH3HgCl+HCl: a TS search
H2O: constraint Linear Transit
H2O: (non-)Linear Transit
Quild
CO: Quild B3LYP geometry optimization
H2O dimer: Quild QM/MM geometry optimization
F- + CH3Cl: Quild transition state search
DFTB
Aspirin: DFTB geometry optimization
CH3CN_3H2O: DFTB frequency calculation
Total energy, Multiplet States, S2, Localized hole, CEBE
H2O: Total Energy calculation
Cr(NH3)6: Multiplet States
CuH+: calculation of S2
N2+: Localized Hole
Fe4S4: broken spin-symmetry
NNO: Core-electron binding energies
Spectroscopic Properties
IR Frequencies, (resonance) Raman, VCD, Franck-Condon factors
NH3: Numerical Frequencies
UF6: Numerical Frequencies, spin-orbit coupled ZORA
CN: Analytic Frequencies
CH4: Analytic Frequencies
HI: Analytic Frequencies, scalar ZORA
Ethanol: mobile block Hessian
CH4: mobile block Hessian
NH3: Raman
HF: Resonance Raman, excited state finite lifetime
Uracil: Resonance Raman, excited state gradient
NHDT: Vibrational Circular Dichroism
NO2: Franck-Condon Factors
Time-dependent DFT applications
Au2: Response Properties
CN: excitation energies open shell molecule
SiH2: spin-flip excitation energies
N2: TDHF excitation energies
TiCl4: core excitation energies
Ne: (core) excitation energies including spin-orbit coupling
AgI: excitation energies including spin-orbit coupling perturbatively
Hyperpol: Hyperpolarizabilities of He and H2
HF: Dispersion Coefficients
DMO: Circular Dichroism spectrum
DMO: Optical Rotation Dispersion
DMO: Optical Rotation Dispersion, lifetime effects (key AORESPONSE)
Propene: damped Verdet constants
H2O: Verdet constants
H2O: MCD
H2O: static magnetizability
H2O: dynamic magnetizability
C2H4: Time-dependent current-density-functional theory
NMR chemical shifts and spin-spin coupling constants
HBr: NMR Chemical Shifts
HgMeBr: NMR Chemical Shifts
CH4: NMR Chemical Shifts, SAOP potential
CO: NMR Chemical Shifts, SIC-VWN potential
PF3: NMR Properties, Nucleus-independent chemical shifts
PF3: Comparison of NMR with EPR/NMR
PF3: NMR with B3LYP
VOCl3: NMR Chemical shifts
C2H2: NMR Spin-spin coupling constants
HF: NMR Spin-spin coupling constants, hybrid PBE0
ESR / EPR properties
TiF3: ESR g-tensor, A-tensor, Q-tensor
VO: collinear approximation, ESR g-tensor, A-tensor, Q-tensor
Ge+ and H2+: ESR g-tensor (epr program)
NF2: spin-other-orbit contribution g-tensor
EFG, Mössbauer
Ferrocene: Mössbauer spectroscopy
Analysis
Fragment orbitals and bond energy decomposition
Ni(CO)4: Compound Fragments
PtCl4H22: Fragments again
H2: Spin-unrestricted Fragments
PCCP: Bond Energy analysis open-shell fragments
TlH: Spin-Orbit SFO analysis
Bader Analysis (AIM)
Bond Orders
NOCV: ethylene -- Ni-diimina & H+ -- CO
NOCV: CH2 -- Cr(CO)5
NOCV: CH3 -- CH3
Post-ADF analysis utilities
NO2: Contour Plots using Densf and Cntrs
C2H2: Localization of Molecular Orbitals
Cu4CO: Density of States
Third party analysis software
adf2aim: convert an ADF TAPE21 to WFN format (for Bader analysis)
NBO analysis: adfnbo, gennbo
Accuracy
BSSE, SCF convergence, Frequencies
Cr(CO)5+CO: Basis Set Superposition Error
Ti2O4: troubleshooting SCF convergence
NH3: rescan frequencies
Scripting
Prepare an ADF job and generate a report
Bakerset: GO optimization for multiple xyz files
Methane: basis set and integration accuracy convergence test
List of examples
