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ADF


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OS: Linux, Mac, ...

Methods: DFT



The molecular ADF program can be applied to gas phase molecules, solvated molecules, and molecules in protein environments. It can treat all elements of the periodic table, and contains state-of-the-art relativistic methods (ZORA and spin-orbit coupling) to treat heavy nuclei. ADF is especially suited for transition metal compounds. It is efficient due to a combination of linear scaling and parallelization techniques, and contains many standard methods for studying potential energy surfaces, as well as a wide range of molecular properties. Uses Slater functions for the whole periodic table.


Link: http://www.scm.com/


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