#AMSTERDAM DENSITY FUNCTIONAL PACKAGE FULL#
#AMSTERDAM DENSITY FUNCTIONAL PACKAGE WINDOWS#

Options and features for DFTB calculations: Zeolite-catalyzed hydrolysis: DFT/DFTB calculationsВ of reaction pathway for monopropylene glycol formation.

#AMSTERDAM DENSITY FUNCTIONAL PACKAGE FULL#

Long-range interactions are described with empirical dispersion corrections and third-order corrections accurately handle charged systems.ДFTB can treat molecular as well as periodic systems (1D for nanotubes, 2D for surfaces, 3D for bulk), and as such can be used as a fast pre-optimizer for full molecular and periodic DFT calculations with ADF and BAND. Relatively accurate results are obtained at a fraction of the cost of DFT by reading in pre-calculated parameters (Slater-Koster files), using a minimal basis and only including nearest-neighbor interactions. Calculate many spectra, orbitals & density properties.Дensity-Functional based Tight-Binding (DFTB) enables calculations on large systems for long timescales even on a desktop computer.Relativistic effects treated efficiently and accurately (ZORA).Surfaces are true 2D, nanotubes are true 1D.Treat all electrons, including core-hole states (NEXAFS).Cluster & periodic systems with same orbitals and density integration.Make life easy: build and visualize with the same GUI.Why use BAND instead of a plane wave code? PEDA-NOCV: Пѓ-donation from and ПЂ-back-donation to CO, adsorbed on SiВ (top) and TiO 2В (bottom). Specialized band gap functionals: GLLB-sc, TB-mBJ, GGA+U.Latest functionals: Grimme D3, D3(BJ) dispersion, Truhlar mGGAs & NGAs.Metal dielectric functions: TDCDFT, polarization functional for optical response.Analysis: (P)DOS, band structures, COOP, AIM, ELF, EDA.Spectra: NMR, EPR (g & A tensors), EFG, Q-tensor, EELS.

Periodic DFT calculations of single-layer transition-metal dichalcogenides in high external electric fields. Modern and stable SCF convergence algorithms (LISTi, EDIIS, ARH).Density fitting, linear scaling techniques, distance cut-offs.SZ, DZ, DZP, TZP, TZ2P, QZ4P, even-tempered, diffuse.Z = 1 to 118, all electron, frozen-core, nonrelativistic and relativistic.Non-self-consistent GreenвЂ™s function (NEGF).Mulliken, Voronoi, and Hirshfeld charges, AIM, bond orders, NBO, (partial) DOS.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.ДЄDF feature list Structure and reactivity:.(partial) DOS, band structures, many spectra.Quick visualization of MOs, densities, properties.Cross-platform compatible, remote queues.Д¬alculated X-ray absorption spectrum for Fe 2(CO) 9В (absorption peaks in red, ionization blue).Easy toggling between clusters and periodic systems.Д®lectronic energy level diagram of ground state 14.Large database of structures, complex mixtures with Packmol.Relativistic TDDFTВ calculations on Au 24(SAdm) 16В and on icosahedral Ag 254 4+В monatomic nanoshell. The installation of the GUI and all computational engines is hassle-free from a single file.

#AMSTERDAM DENSITY FUNCTIONAL PACKAGE WINDOWS#

вЂ‹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.

Amsterdam density functional package