ADF

Author

E. J. Baerends , B. te Velde and collaborators (Amsterdam) and A. Rauk, T. Ziegler and collaborators (Calgary).

Origin

Scientific Computing and Modelling, Vrije Universiteit, Amsterdam, The Netherlands.

Version

ADF 2009.01, ADF 2008.01, ADF 2007.01 & ADF 2006.01

Official Web Site

http://www.scm.com

Brief Program Description

The Amsterdam Density Functional (ADF) program carries out computations using Density Functional methodology. Its main feature is a highly optimised numerical integration scheme for the evalution of the Fock matrix elements and property integrals involving the charge density.

The program's capabilities are:

• Single point calculations

• Geometry optimisations

• Transition states

• Frequency and thermodynamic properties

• Reaction path calculation using Linear Synchronous Transit (LST) method

• Computation of any electronic configuration, ionisation and excitation energies

• Decomposition of the bond energy into conceptionally useful components (eg. steric repulsion, orbital interactions)

• Representation of results (i.e. MO coefficients, Mulliken Populations) in terms of the constituent chemical fragments of the molecule, as well as the conventional representation in elementary basis functions

• Determination of Atomic Charges by Hirshfeld analysis, by Voronoi analysis and by the Mulliken Population analysis

The following improvements and additions have been made to the program since the previous version (ADF2008.01).

• Gradients and numerical frequencies with hybrid xc potentials (geometry optimization, TS, IRC, LT, numerical frequencies)

• Hybrids for excitation energies and NMR chemical shifts. PBE0 hybrid for NMR spin-spin couplings

• meta-GGA's (M06-L, TPSS) and meta-hybrids (M06, TPSSh) during the SCF and optimizations

• exact exchange optimized effective potential method (OEP)

• Hybrid functionals with user-defined percentage of HF exchange

• Dispersion-corrected functionals for heavier elements (Cs-Rn)

• Resonance Raman implementation using excited-states finite lifetime

• Magnetic Circular Dichroism (MCD), A, B, and C terms

• Verdet constant and Faraday B term

• Mossbauer spectroscopy

• Perturbative inclusion spin-orbit coupling in excitation energies

• COSMO in Time-Dependent DFT

• Nuclear Resonance Vibrational Spectroscopy (NRVS)

• Self-Consistent Reaction Field (SCRF) method to describe environment effects via MEAD electrostatics program

• Frozen density embedding (FDE) energy calculation

• Finite size nuclear charge distribution for core properties

• Energy analysis: Natural Orbitals for Chemical Valence (ETS-NOCV) for comprehensive energy and bonding analysis

• Energy-DIIS and ARH to solve problematic cases for SCF convergence

• Mobile Block Hessian (MBH) method for fast frequency calculations and transition-state searches

• Improvements in multi-level QUILD program including GUI support for ONIOM-type jobs

• Spin-flip method for converging broken-symmetry systems

More details of the changes that have been made can be found on the SCM website.

Please note that the periodic structure program BAND and the ADF-GUI (see below) are now also available on Magellan.

The ADF package can be applied to all the elements of the periodic table. A database is provided in the directory $CHEM/adf2009.01/atomicdata , $CHEM/adf2008.01/atomicdata, $CHEM/adf2007.01/atomicdata and $CHEM/adf2006.01/atomicdata which contains several basis sets for each of the elements. A special ZORA basis set is also available. Basis functions are Slater Type Orbitals (STOs). Included in the database are fit functions that the program uses for the accurate fitting of the charge density to evaluate the Coulomb potential. Inner atomic shells are treated via a frozen core facility.

The main feature of the program is a highly optimised numerical integration scheme for the evaluation of the Fock matrix elements and other integrals. The optimisation includes both vectorisation and parallel capability.

Areas of Application

• Program especially well suited for calculations involving large inorganic and organo-metallic systems containing transition metals

• Calculation of equilibrium structures

• Location of saddle-points, and the study of chemical reactions

• Calculation of molecular properties

Implementation and Access

The latest version is ADF 2009.01 on Magellan and can be accessed by the following command:

$CHEM/runadf2009 < inputfile > outputfile

The previous version is ADF 2008.01 on Magellan and can be accessed by the following command:

$CHEM/runadf2008 < inputfile > outputfile

The default version is still ADF 2007.01 on Magellan and can be accessed by the following command:

$CHEM/runadf < inputfile > outputfile

In a batch job it can be run by attaching the input to the command:

$CHEM/runadf <<EOF

<data>

EOF

ADF 2006.01 can still be accessed on Magellan by the following command:

$CHEM/runadf2006 < inputfile > outputfile

In a batch job it can be run by attaching the input to the command:

$CHEM/runadf2006 <<EOF

<data>

EOF

In addition to the standard ADF program, the periodic structure program BAND is available on Magellan. The graphical user interface ADF-GUI is also available but on Magellan only. Click here for more information on BAND. For more information on the graphical interface ADF-GUI 2009.01, please read the relevant man pages by typing: man runadf2009

Machines

Available on Magellan.

Documentation

Detailed information on how to run ADF jobs may be found in the online man page, accessible by typing: man runadf2009 for ADF 2009.01 on Magellan, man runadf2008 for ADF 2008.01 on Magellan and man runadf for ADF 2007.01 on Magellan or man runadf2006 for ADF 2006.01 on Magellan. The ADF User's Guide is available online from the ADF web site. Examples of ADF 2009, 2008, 2007, and 2006 jobs, in script form, are available for perusal in $CHEM/doc/adf2009/examples/adf, $CHEM/doc/adf2008/examples/adf, $CHEM/doc/adf2007/examples/adf and $CHEM/doc/adf2006/examples/adf respectively.

Literature References

Chemistry with ADF, G. te Velde, F.M. Bickelhaupt, E.J. Baerends, C. Fonseca Guerra, S.J.A. van Gisbergen, J.G. Snijders, T. Ziegler, Journal of Computational Chemistry, Vol. 22, No. 9, 931-967 (2001).

Full details on references on the general background and methods used are given in the program manual.

Specialist Support

Dr Helen Tsui. Address: Department of Chemistry, Imperial College London, South Kensington, London SW7 2AZ. Tel: 020 7594 1220 Email: helen.tsui@imperial.ac.uk.

Program Restrictions and Comments

Applicability of the program includes all the elements of the periodic table. Basis functions are Slater Type Orbitals (STOs). A database, containing several sets of bases for each atom is provided with the program.