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ADF 2009: A Powerful Software for Density Functional Theory Calculations

ADF 2009: A Powerful Software for Density Functional Theory Calculations

Amsterdam Density Functional (ADF) is a software package for performing density functional theory (DFT) calculations on molecules and periodic systems. ADF was developed by the Theoretical Chemistry group at the Vrije Universiteit Amsterdam and is distributed by Software for Chemistry & Materials (SCM).

ADF 2009 Amsterdam Density Functional .rar

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ADF 2009 is the latest version of ADF, released in November 2009. It includes many new features and improvements, such as:

  • Modern exchange-correlation functionals, including double hybrids, range-separated hybrids, and dispersion corrections.

  • Self-consistent spin-orbit coupling for accurate modeling of heavy atoms and molecules.

  • Time-dependent DFT for excited state properties, such as UV/Vis, X-ray, CD, MCD spectra.

  • Many spectroscopic properties, such as NMR, EPR, XPS, XANES.

  • Charge transfer integrals and transport properties for organic electronics materials.

  • Bonding analysis tools, such as energy decomposition analysis, electron localization function, natural bond orbitals.

  • Fast and efficient relativistic DFT with ZORA all-electron basis sets for the whole periodic table.

ADF 2009 also comes with an integrated graphical user interface (GUI) that allows users to easily prepare and analyze DFT calculations. The GUI also provides tutorials and examples for different types of calculations.

ADF 2009 is available as a .rar file that contains the installation files and the license key. The .rar file can be downloaded from the SCM website or from other online sources. The .rar file should be extracted to a folder on the user's computer and then the installation process can be started by running the setup.exe file.

ADF 2009 is a powerful and versatile software for DFT calculations that can help users understand and predict the structure, reactivity, and spectra of molecules and materials. ADF 2009 is suitable for researchers and students in various fields of chemistry, physics, materials science, and nanotechnology.Here are some more paragraphs:

One of the main advantages of ADF 2009 is its ability to handle relativistic effects with the ZORA approach. ZORA stands for Zeroth Order Regular Approximation and it is a method to include scalar and spin-orbit relativistic corrections in DFT calculations. ZORA is especially important for modeling heavy atoms and molecules, such as transition metal complexes, lanthanides, actinides, and molecules with halogens or sulfur. ZORA can also improve the accuracy of light atoms and molecules, especially for properties that depend on the electron density near the nucleus, such as NMR shielding constants or X-ray spectra.

Another feature of ADF 2009 is its support for solvents and other environments. ADF 2009 offers several methods to account for the effects of solvation and polarization on molecular properties, such as:

  • QM/FQ: A method that treats the solvent molecules as point charges and polarizabilities that interact with the quantum mechanical (QM) region.

  • DIM/QM: A method that treats the solvent molecules as dipoles, induced dipoles, and monopoles that interact with the QM region.

  • FDE: A method that uses frozen density embedding to partition the system into QM and environment regions and solve the DFT equations for each region separately.

  • COSMO: A method that uses a conductor-like screening model to approximate the solvent as a continuous dielectric medium that surrounds the QM region.

  • SM12: A method that uses a universal solvation model based on solute-solvent interactions and solvent-accessible surface areas.

ADF 2009 also allows users to perform QM/MM and QM/QM' calculations of arbitrary periodicity. QM/MM is a method that combines quantum mechanics with molecular mechanics (MM) to model large systems with different levels of accuracy. QM/QM' is a similar method that uses two different QM methods instead of QM and MM. ADF 2009 can handle QM/MM and QM/QM' calculations for systems with one-, two-, or three-dimensional periodicity, such as polymers, surfaces, or crystals. e0e6b7cb5c


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