Amsterdam Density Functional (ADF) is a program for first-principles electronic structure calculations that makes use of density functional theory (DFT). [1] ADF was first developed in the early seventies by the group of E. J. Baerends from the Vrije Universiteit in Amsterdam, and by the group of T. Ziegler from the University of Calgary. Nowadays many other academic groups are contributing to the software. Scientific Computing & Modelling (SCM), a spin-off company from the Baerends group, coordinates the development and distribution of ADF since 1995. Together with the rise in popularity of DFT over the last decade, ADF has become a popular computational chemistry software package used in the industrial and academic research. Adobe creative suite 7 for mac middle east version. Greek to hebrew and hebrew to greek dictionary of septuagint words. ADF excels in spectroscopy, transition metals, and heavy elements problems. A periodic structure counterpart of ADF named BAND is available to study bulk crystals, polymers, and surfaces.[2]
Specific features and capabilities
Amsterdam Density Functional (ADF) Program 9.0 The aim of this project is to be a GUI front-end and visualization tools for the Vienna Ab-Initio Simulation Package, also know as VASP. VASP is density functional software which calculates a variety properties of solid state systems. An implementation of time-dependent density functional theory (TDDFT) energy gradients into the Amsterdam density functional theory program package (ADF) is described. The special challenges presented by Slater-type orbitals in quantum chemical calculation are outlined with particular emphasis on details that are important for TDDFT gradients. Equations for the gradients of spin-flip TDDFT. Our flagship computational chemistry program Amsterdam Density Functional (ADF) is particularly strong in understanding and predicting structure, reactivity, and spectra of molecules. Density Functional Theory (DFT) calculations are easily prepared and analyzed with our integrated graphical user interface. According to the vendor, ADF (Amsterdam Density Functional) is a DFT program particularly strong in understanding and predicting structure, reactivity, and spectra of molecules. It is a Fortran program for calculations on atoms and molecules (in gas phase or solution). It can be used for the study of such diverse fields as molecular.
See ADF website for a comprehensive listing.[3] Preview for mac hand tool is clenching.
* Slater-type orbitals (STOs) as basis functions, in contrast to the most of the codes using Gaussian orbitals (GTOs).
* Basis sets and relativistic methods (zeroth order regular approximation to the Dirac equation (ZORA), and spin-orbit coupling) for all the chemical elements up to no. 118.
* Various molecular properties: IR, Raman, VCD, UV, XAS spectra; NMR and EPR (ESR) parameters.
* Solvent and environmental effects via COSMO, COSMO-RS, QM/MM, DRF.
* ADF and BAND graphical user interface (GUI) makes it easy to set up calculations and visualize the results.
* Out-of-the-box parallel calculations via HP-MPI.
See also
* Quantum chemistry computer programs
References
1. ^ Computational Chemistry, David Young, Wiley-Interscience, 2001. Appendix A. A.2.1 pg 332, ADF
2. ^ The periodic structure program BAND
3. ^ ADF feature list
External links
Amsterdam Density Functional (adf) Program
* Scientific Computing & Modelling