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 .. .. H₂PO: B3LYP .. 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, MM dispersion .. .. HCl: COSMO .. .. N₂ and PtCO: Electric Field, Point Charge(s), use of Basis keyword .. .. H₂O in water: frozen density embedding (FDE) .. .. HeCO₂: FDE freeze-and-thaw .. .. Acetonitrile in water: FDE NMR shielding .. .. MM Dispersion .. 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: new constraint Geometry Optimization .. 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 .. Quild .. .. CO: Quild B3LYP geometry optimization .. .. H₂O dimer: Quild QM/MM geometry optimization .. .. F^- + CH₃Cl: Quild transition state search .. Multiplet States, S², Localized hole, CEBE .. .. Cr(NH₃)₆: Multiplet States .. .. CuH+: calculation of S² .. .. N₂⁺: Localized Hole .. .. NNO: Core-electron binding energies Spectroscopic Properties .. IR Frequencies, (resonance) Raman, VCD .. .. NH₃: Numerical Frequencies .. .. UF₆: Numerical Frequencies, spin-orbit coupled ZORA .. .. CN: Analytic Frequencies .. .. CH₄: Analytic Frequencies .. .. HI: Analytic Frequencies, scalar ZORA .. .. NH₃: Raman .. .. Uracil: Resonance Raman .. .. NHDT: Vibrational Circular Dichroism .. Time-dependent DFT applications .. .. Au₂: Response Properties .. .. HCl: COSMO Response .. .. CN: excitation energies open shell molecule .. .. SiH₂: spin-flip excitation energies .. .. TiCl₄: core excitation energies .. .. Ne: (core) excitation energies including spin-orbit coupling .. .. Hyperpol: Hyperpolarizabilities of He and H₂ .. .. HF: Dispersion Coefficients .. .. DMO: Circular Dichroism spectrum .. .. DMO: Optical Rotation Dispersion .. .. 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 .. .. VOCl3: NMR Properties .. .. C2H2: Nuclear Spin-spin coupling constants .. 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 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 .. .. Bond Orders .. 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

Examples

 

Copyright      Terms of Use      Privacy Policy