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ADF modeling suite - Functionality - The ADF program for molecular modeling

  • Structure and Reactivity

    • stable and efficient Geometry optimization and TS searches (EF, TSRC, NEB)

    • IRC, LT, (analytical) frequencies

    • excited state optimizations with TDDFT gradients

    • initial Hessian estimate, constraints, restraints possible

    • Cartesian, internal and delocalized coordinates

    • fast pre-optimization with UFF, MOPAC2012, and DFTB

  • Model Hamiltonians

    • continuously updated list of modern and conventional exchange-correlation functionals, including meta-GGAs, hybrid-GGAs, range-separated hybrids, dispersion corrections, and model potentials

    • relativistic effects (ZORA and spin-orbit coupling) for optimizations and spectroscopy

    • solvents and other environments: COSMO, QM/MM, QUILD, DRF, SCRF, 3D-RISM, FDE, DIM/QM

    • homogeneous electric field, point charges

  • Spectroscopic properties

    • IR spectra, MBH, VCD, Franck-Condon factors

    • (resonance) Raman, vibrational Raman optical activity (VROA)

    • UV/Vis spectra: open shell, closed shell, spin-orbit coupled, oscillator strengths, vibrational resolution, X-ray absorption spectra, core excitations

    • frequency-dependent (hyper-)polarizability (nonlinear optics), lifetime effects, dispersion coefficients

    • Circular Dichroism (CD) rotatory strengths, optical rotatory dispersions (chiral molecules)

    • magnetizability, MCD (A, B and C term), Verdet constant, Faraday A and B terms

    • NMR chemical shift and spin-spin coupling

    • ESR (EPR) g-tensor, hyperfine A-tensor, ZFS

    • NQCC (EFG), Q-tensor

    • M√∂ssbauer spectroscopy, NRVS

Calculated (solid line) and experimental (dashed line) NEXAFS spectrum for N atoms in Ni-phthalocyanine. The individual contributions from the aza (red) and pyrrole (blue) itrogen atoms are indicated with vertical lines

  • Analysis

    • Energy decomposition analysis of chemical bonds, built from fragments

    • ETS-NOCV: combined charge and bond energy analysis, NCI, SEDD

    • Mulliken, Voronoi, and Hirshfeld charges, AIM, bond orders, NBO, (partial) DOS

    • molecular symmetry

Electron Localization Function (ELF) for gold-alkynyl complexes LAuCCH-, with L=Cl (left) and L=I (right)

  • Electronic transport properties

    • non-self-consistent Green's function

    • transfer integrals

    • electronic couplings with FDE

  • Accuracy and Efficiency

    • Slater type basis sets

    • Z = 1 to 118, all electron, frozen-core, nonrelativistic and relativistic

    • SZ, DZ, DZP, TZP, TZ2P, QZ4P, even-tempered, diffuse

    • te Velde-Baerends and Becke-type integration schemes

    • efficient parallelization

    • density fit, linear scaling techniques, distance cut-offs

    • modern and stable SCF convergence algorithms

To find more information about ADF Modeling Suite please visit SCM web page.