Overview

Introduction

ADF is a quantum chemistry software package based on Density Functional Theory (DFT). It consists of the molecular DFT code ADF, the periodic DFT code BAND, and the post-ADF COSMO-RS program for liquid thermodynamics, as well as graphical interfaces for these engines and source code for ADF and BAND.

ADF has been developed over the past decades by the well-known groups in Amsterdam (Prof. Baerends group) and Calgary (Prof. Ziegler group). Since the mid-nineties SCM has developed into the coordinator of a wide network of academic ADF development groups. SCM is now an independent spin-off company of the Vrije Universiteit in Amsterdam. SCM maintains and (co-)develops the software and supports the ADF user community.

We have separately listed a more complete overview of benefits. A shorter selection follows:

Scientific benefits (functionality)

• Calculate spectroscopic properties (optical spectra, NMR, IR, ...)
• Accurate modern xc functionals (meta-GGA's, hybrids, dispersion-corrected)
• Relativistic methods: all-electron heavy-element calculations with self-consistent spin-orbit coupling
• Uses Slater functions for the whole periodic table
• Accurate periodic systems calculations with atomic orbitals
• Chemical analysis: bond energy decomposition, fragment orbitals, NBO, AIM, ELF, ..
• Complete feature list
• New features in ADF2009

Technical and practical benefits

• Fast: runs in parallel out of the box on multi-core desktop Windows and Macs, as well as Linux clusters. ADF also uses linear scaling techniques.
• Easy to learn and use: excellent GUI's and tutorials
• Expert support by experienced Ph.D.'s at SCM
• Interact with other ADF users on our forum

Overview of computational engines

• ADF: the molecular DFT program, our flagship product
• BAND: the periodic DFT program
• Source code of ADF and BAND - for method developers and others
• COSMO-RS: the post-ADF module to compute thermodynamical properties of pure and mixed liquids
• Prof. Weinhold's Natural Bond Orbital (NBO) 5.0 module distributed with ADF

Graphical User Interfaces

• ADF-GUI: Graphical Interface for ADF: set up and manage your ADF job, and visualize results
• BAND-GUI: Graphical Interface for BAND: set up and manage your BAND job, and visualize results
• COSMO-RS-GUI: Graphical Interface included with COSMO-RS
• ADF-GUI screenshots

Brochure

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