Amsterdam Density Functional: Difference between revisions
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== Specific features and capabilities == |
== Specific features and capabilities == |
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:''See ADF website for a comprehensive |
:''See ADF website for a comprehensive information.<ref>[http://www.scm.com/Products/Overview/featurelist.html Feature list of the ADF suite]</ref>'' |
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* [[Slater-type orbitals]] (STOs) as [[Basis set (chemistry)|basis functions]], in contrast to the most of the codes using [[Gaussian orbitals]] (GTOs). |
* [[Slater-type orbitals]] (STOs) as [[Basis set (chemistry)|basis functions]], in contrast to the most of the codes using [[Gaussian orbitals]] (GTOs). |
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Revision as of 14:04, 12 July 2013
| Developer(s) | Scientific Computing & Modelling |
|---|---|
| Stable release | 2012.01
/ January 26, 2012 |
| Operating system | Linux, Unix-like operating systems, Microsoft Windows, Mac OS X |
| Type | Computational Chemistry |
| Website | www.scm.com |
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. 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] The ADF computational chemistry package has expanded beyond DFT since 2010, with a GUI to Stewart's semi-empirical MOPAC code, a density-functional based tight binding (DFTB) module, a reactive force field module ReaxFF, and an implementation of Klamt's [3] COSMO-RS method.
Specific features and capabilities
- See ADF website for a comprehensive information.[4]
- 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, QM/MM, DRF.
- Thermodynamic properties of solvents and solutions (Solubility, LogP, VLE, LLE) with COSMO-RS
- Semi-empirical modules MOPAC and DFTB
- Parallelized ReaxFF with GUI for reactive molecular dynamics
- Integrated graphical user interface (GUI) for all modules to set up calculations and visualize the results.
- Out-of-the-box parallel calculations via Platform-MPI or native MPI.
See also
References
- ^ Computational Chemistry, David Young, Wiley-Interscience, 2001. Appendix A. A.2.1 pg 332, ADF
- ^ The periodic DFT program BAND
- ^ Andreas Klamt, "COSMO-RS: From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design", Elsevier, 2005.
- ^ Feature list of the ADF suite