- #AMSTERDAM DENSITY FUNCTIONAL ADF PROGRAMMING LANGUAGE MAC OS#
- #AMSTERDAM DENSITY FUNCTIONAL ADF PROGRAMMING LANGUAGE SOFTWARE#
Parallelized ReaxFF with GUI for reactive molecular dynamics. Thermodynamic properties of solvents and solutions ( Solubility, LogP, VLE, LLE) with COSMO-RS. Periodic DFT with atomic orbitals: 1D, 2D, 3D and a graphical interface to plane wave code Quantum ESPRESSO. Many chemical analysis tools (energy decomposition analysis, transfer integrals, (partial) density of states, etc.). Solvent and environmental effects via COSMO, QM/MM, DRF, subsystem DFT. Various molecular properties: IR, Raman, VCD, UV, XAS spectra NMR and EPR (ESR) parameters. Basis sets and relativistic methods (zeroth order regular approximation to the Dirac equation (ZORA), X2C: scalar relativistic and spin-orbit coupling) for all the chemical elements up to no. Slater-type orbitals (STOs) as basis functions for both molecular and periodic calculations, in contrast to Gaussian orbitals (GTOs) and plane waves in other codes. Specific features and capabilities See ADF website for a comprehensive listing. The Amsterdam Modeling Suite has expanded beyond DFT since 2010, with the semi-empirical MOPAC code, the Quantum_ESPRESSO plane wave code, a density-functional based tight binding ( DFTB) module, a reactive force field module ReaxFF, and an implementation of Klamt's COSMO-RS method, which also includes COSMO-SAC, UNIFAC, and QSPR. A periodic structure counterpart of ADF named BAND is available to study bulk crystals, polymers, and surfaces. ADF excels in spectroscopy, transition metals, and heavy elements problems. #AMSTERDAM DENSITY FUNCTIONAL ADF PROGRAMMING LANGUAGE SOFTWARE#
Together with the rise in popularity of DFT in the nineties, ADF has become a popular computational chemistry software package used in the industrial and academic research. SCM has been coordinating the development and distribution of ADF since 1995. Software for Chemistry & Materials (SCM), formerly known as Scientific Computing & Modelling is a spin-off company from the Baerends group. Nowadays many other academic groups are contributing to the software. Baerends from the Vrije Universiteit in Amsterdam, and by the group of T.
ADF was first developed in the early seventies by the group of E.
#AMSTERDAM DENSITY FUNCTIONAL ADF PROGRAMMING LANGUAGE MAC OS#
Linux, Unix-like operating systems, Microsoft Windows, Mac OS XĪmsterdam Density Functional ( ADF) is a program for first-principles electronic structure calculations that makes use of density functional theory (DFT).
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