ADF 無機化學軟體

■ ADF - the Power Tool for Quantum Chemists

- Properties and environments for any molecule
- Excels in transition and heavy metal compounds
- Fast, robust, and accurate
- Expert support and active user community
- Uses Slater functions, beats Gaussians!

■ ADF介紹

The Amsterdam Density Functional package (ADF) is software for first-principles electronic structure calculations (quantum chemistry). ADF is used both by academic and by industrial researchers worldwide, in such diverse fields as pharmacochemistry and materials science. It is particularly popular in the research areas of homogeneous and heterogeneous catalysis, inorganic chemistry, heavy-element chemistry, biochemistry, and various types of spectroscopy.The package consists of the molecular ADF program, the periodic structure program BAND, and a graphical user interface (GUI) for ADF. Several smaller utility and property programs, as well as free third-party utilities, are available.ADF is based on Density Functional Theory (DFT), which has dominated quantum chemistry applications since the early 1990’s. DFT gives superior accuracy to Hartree-Fock theory and semi-empirical approaches. In contrast to conventional ab initio methods (MP2, CI, CC), it enables accurate treatment of transition metal compounds with hundreds of atoms (thousands with QM/MM).

ADF 原廠型錄