Contents
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
.. .. H
2
PO: B3LYP
.. .. MM Dispersion: Molecular Mechanics dispersion-corrected functionals
.. ZORA and spin-orbit Relativistic Effects
.. .. Au
2
: ZORA Relativistic Effects
.. .. Bi and Bi
2
: Spin-Orbit
.. .. Tl: Spin-Orbit unrestricted non-collinear
.. .. AuH: excitation energies including spin-orbit coupling
.. Solvents, other environments
.. .. HCl: COSMO
.. .. N
2
and PtCO: Electric Field, Point Charge(s), use of Basis keyword
.. .. H
2
O in water: frozen density embedding (FDE)
.. .. HeCO
2
: FDE freeze-and-thaw
.. .. H
2
O-Li(+): FDE geometry optimization
.. .. NH
3
-H
2
O: 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
.. .. H
2
O: Geometry Optimization
.. .. Formaldehyde: another Optimization
.. .. Aspirin: an optimization in delocalized coordinates
.. .. AuH: Scalar-Relativistic Optimization
.. .. H
2
O: restraint Geometry Optimization
.. .. H
2
O: new 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
.. .. CH
4
+HgCl
2
⇔CH
3
HgCl+HCl: a TS search
.. .. H
2
O: constraint Linear Transit
.. .. H
2
O: (non-)Linear Transit
.. Quild
.. .. CO: Quild B3LYP geometry optimization
.. .. H
2
O dimer: Quild QM/MM geometry optimization
.. .. F
-
+ CH
3
Cl: Quild transition state search
.. DFTB
.. .. Aspirin: DFTB geometry optimization
.. .. CH
3
CN_3H2O: DFTB frequency calculation
.. Total energy, Multiplet States, S
2
, Localized hole, CEBE
.. .. H
2
O: Total Energy calculation
.. .. Cr(NH
3
)
6
: Multiplet States
.. .. CuH+: calculation of S
2
.. .. N
2
+
: Localized Hole
.. .. NNO: Core-electron binding energies
Spectroscopic Properties
.. IR Frequencies, (resonance) Raman, VCD, Franck-Condon factors
.. .. NH
3
: Numerical Frequencies
.. .. UF
6
: Numerical Frequencies, spin-orbit coupled ZORA
.. .. CN: Analytic Frequencies
.. .. CH
4
: Analytic Frequencies
.. .. HI: Analytic Frequencies, scalar ZORA
.. .. NH
3
: Raman
.. .. Uracil: Resonance Raman
.. .. NHDT: Vibrational Circular Dichroism
.. .. NO
2
: Franck-Condon Factors
.. Time-dependent DFT applications
.. .. Au
2
: Response Properties
.. .. CN: excitation energies open shell molecule
.. .. SiH
2
: spin-flip excitation energies
.. .. TiCl
4
: core excitation energies
.. .. Ne: (core) excitation energies including spin-orbit coupling
.. .. Hyperpol: Hyperpolarizabilities of He and H
2
.. .. HF: Dispersion Coefficients
.. .. DMO: Circular Dichroism spectrum
.. .. DMO: Optical Rotation Dispersion
.. .. DMO: Optical Rotation Dispersion, lifetime effects (key AORESPONSE)
.. .. H
2
O: static magnetizability
.. .. H
2
O: dynamic magnetizability
.. .. C
2
H
4
: Time-dependent current-density-functional theory
.. NMR chemical shifts and spin-spin coupling constants
.. .. HBr: NMR Chemical Shifts
.. .. HgMeBr: NMR Chemical Shifts
.. .. CH
4
: NMR Chemical Shifts, SAOP potential
.. .. CO: NMR Chemical Shifts, SIC-VWN potential
.. .. PF
3
: NMR Properties, Nucleus-independent chemical shifts
.. .. PF
3
: Comparison of NMR with EPR/NMR
.. .. VOCl3: NMR Properties
.. .. C
2
H
2
: Nuclear Spin-spin coupling constants
.. ESR / EPR properties
.. .. TiF
3
: ESR g-tensor, A-tensor, Q-tensor
.. .. VO: collinear approximation, ESR g-tensor, A-tensor, Q-tensor
.. .. Ge
+
and H
2
+
: ESR g-tensor (epr program)
.. .. NF
2
: spin-other-orbit contribution g-tensor
Analysis
.. Fragment orbitals and bond energy decomposition
.. .. Ni(CO)
4
: Compound Fragments
.. .. PtCl
4
H
2
2
: Fragments again
.. .. H
2
: Spin-unrestricted Fragments
.. .. PCCP: Bond Energy analysis open-shell fragments
.. .. TlH: Spin-Orbit SFO analysis
.. .. Bader Analysis (AIM)
.. .. Bond Orders
.. Post-ADF analysis utilities
.. .. NO
2
: Contour Plots using
Densf
and
Cntrs
.. .. C
2
H
2
: Localization of Molecular Orbitals
.. .. Cu
4
CO: 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
.. .. Ti
2
O
4
: troubleshooting SCF convergence
.. .. NH
3
: 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
Special exchange-correlation functionals
CO: asymptotically correct XC potentials
OH: Meta-GGA energy functionals
H: SIC-VWN potential
HI: Hartree-Fock
H
2
PO: B3LYP
MM Dispersion: Molecular Mechanics dispersion-corrected functionals
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