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#Amsterdam density functional .21 files windows#

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

Energy decomposition analysis of molecules built from fragments.

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

NMR chemical shift and spin-spin coupling.

Magnetizability, MCD (A, B and C term), Verdet constant, Faraday A and B terms.

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

Lifetime effects, dispersion coefficients.

Frequency-dependent (hyper-)polarizability (nonlinear optics).

Ligand-Field DFT (LFDFT) for d-d and d-f transitions.

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

(Resonance) Raman, vibrational Raman optical activity (VROA), SERS, SEROA, SERHRS.

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

Homogeneous electric fields, point charges.

Solvents and other environments: COSMO, QM/MM, QUILD, DRF, SCRF, 3D-RISM, FDE, DIM/QM.Relativistic effects (ZORA and X2C, both scalar and spin-orbit coupling) for optimizations and spectroscopy.Modern and conventional xc functionals, including meta-GGAs, hybrid-GGAs, range-separated hybrids, dispersion corrections, and model potentials.Fast pre-optimization with UFF, MOPAC, and DFTB.Cartesian, internal and delocalized coordinates.Initial Hessian estimate, constraints, restraints possible.Excited state optimizations with TDDFT gradients.Stable and efficient Geometry optimization and TS searches (EF, TSRC, NEB).Movies of vibrations, optimization, MD trajectories.ĪDF feature list Structure and reactivity:.(partial) DOS, band structures, many spectra.Quick visualization of MOs, densities, properties.Cross-platform compatible, remote queues.Ĭalculated X-ray absorption spectrum for Fe 2(CO) 9 (absorption peaks in red, ionization blue).Easy toggling between clusters and periodic systems.Įlectronic energy level diagram of ground state 14.Large database of structures, complex mixtures with Packmol.Relativistic TDDFT calculations on Au 24(SAdm) 16 and on icosahedral Ag 254 4+ monatomic nanoshell. The installation of the GUI and all computational engines is hassle-free from a single file.

#Amsterdam density functional .21 files windows#

The integrated graphical interface (GUI) works with all codes on Mac, Windows and Linux, which makes it easy to set up and visualize different job types.