Photo courtesy PDPhoto.org
Because the Vrije Universiteit closes down for the period December 24, 2008 - January 4, 2009, the SCM staff cannot be reached during this period. We can also not prepare license files for you during this period. We are back in the office on January 5, 2008. If you urgently need a temporary license file for ADF, you can download it with your username and password. In case of emergencies, we might still be reachable now and then at "info at scm.com".
Basis set comparison: Slaters beat Gaussians for Fe-complexes
Ph.D. thesis Dr. Christoph Jacon on Frozen-Density Embedding.
Ph.D. thesis Dr. Manual Louwerse on Fenton's reaction (oxidation catalysis).
The group of Prof. Dr. Bickelhaupt uses ADF for analysis of fundamental reactions. Recent results:
Download PDF files of many ADF-related Ph.D. theses from our website, or ask us for a paper copy.
ADF at ACS Spring Meeting Salt Lake City, Utah, USA. Meet us at our booth 904 at the ACS expo.
A complete overview of the improvements is given in the release notes.
A fast grid based method for Bader atomic property calculations is implemented. Such calculations can be used for relatively big systems (hundreds of atoms). The default calculation produces atomic electron density populations, charges, density Laplacian, dipole moments and quadrupole moments.
A new QM/MM implementation is available as an alternative to the existing one, which is faster, more robust, and less memory-demanding for big systems. At the moment this new implementation should be used in combination with the Amber force field only.
A new implementation of TDDFT offers some unique features, namely lifetime effects and the calculation of (dynamic) magnetizabilities.
The new module fcf is an auxiliary program which can be used to calculate Franck-Condon factors from two vibrational mode calculations. Franck-Condon factors are the squares of the overlap integrals of vibrational wave functions. Given a transition between two electronic, spin or charge states, the Franck-Condon factors represent the probabilities for accompanying vibrational transitions. As such, they can be used to predict the relative intensities of absorption or emission lines in spectroscopy or excitation lines in transport measurements.
A new implementation of MM dispersion-corrected functionals is based on the paper by Grimme and is extremely easy to use. This feature is also supported by the ADF-GUI.
The new improved optimization method can be used (and is default) in geometry optimizations, transition state searches, and (new) in (linear) transit calculations.
Faster calculation of bond energy during geometry optimizations. Linear scaling and other speed-ups in NMR calculations (NMR and CPL codes). Parallel diagonalization using Scalapack.
The new module adfprep is intended to facilitate scripting: it makes it very easy to construct proper adf jobs from within a script. This module can be used, for example, to run the same type of job on various molecules, or to change input settings such as basis set choice or numerical integration accuracy.
The new module adfreport is intended to facilitate scripting: it makes it very easy to get results calculated by adf in your own script. The results are taken from a .t21 result file. The results are available as an HTML file, a tab-separated file, or on standard output for use in other scripts. In this way, one can quickly compare calculate values across a set of calculations, as well as specified pictures, such as HOMO and LUMO orbitals.
DFTB and MOPAC2007 are supported for preoptimization in the ADF-GUI. For these programs one needs to do additional installations from third parties.
New in ADF2008 is possiblity to do a transition state search with the periodic structure program BAND. During a geometry optimization certain constraints can be enforced.
The GGA PBEsol and the meta-GGA's TPSS and M06L have been implemented for use in SCF calculations. Many (meta-)GGA's can be calculated in a post-SCF manner.
It is now possible to calculate vibrational frequencies of atoms in unit cell by means of finite difference method.
The ESR hyperfine A-tensor is implemented within the nonrelativistic and scalar relativistic spin-polarized Kohn-Sham scheme. The ESR Zeeman g-tensor is implemented using a spin-restricted two-component approach.
The DOS is now calculated on the fly, preventing an old problem that sometimes more nodes were required to perform this task. Normally the DOS was evaluated at a grid of energie values with separation Delta using an exact delta function. Plots thus produced looked quite rough and narrow peaks can be missing entirely. It is more convenient to integrate the dos over each energy interval Delta E. This leads to a more comprehensible DOS. Very narrow peaks show up as a peak of 1 electron (or multiples of that, depending on degeneracy).
A new module, BANDdos, allows the visualization of the density of states (DOS), and has many options to show a partial DOS.
The COSMO-RS method is implemented in ADF. The COSMO-RS (COnductor like Screening MOdel for Realistic Solvents) method allows the prediction of properties of pure liquids and liquid mixtures, such as:
The new module includes a Graphical User Interface for user-friendly job set up and output visualization. The use of COSMO-RS module in ADF is described in the ADF COSMO-RS Manual and the ADF COSMO-RS GUI tutorial.
The Self-Consistent Charge Density-Functional Tight-Binding (SCC-DFTB) method is implemented in ADF in a separate module dftb. DFTB is a semi-empirical method based on DFT. It is much faster, although more approximate, than a normal DFT calculation. The DFTB program requires parameter files to be installed for all pair-wise combinations of atoms in a molecule. Unfortunately, parameters are not available for some elements, but calculations for many common molecules should be possible.
Since the summer of 2008, ADF users have access to the most recent development versions of ADF. In this way they can try new functionality long before the official release date, and get access to bug fixes before the official binaries are posted on the Download page.
A selection of new features available through the current development snapshot (reverse chronological order):
View complete list of new features including minimal documentation.
We hope for your feedback and suggestions.
In view of Prof. Baerends' retirement in 2010, the foundation SCM decided to guarantee the continuity of SCM by selling all its shares to a new company, Scientific Computing & Modelling Holding B.V., started by Stan van Gisbergen (current and future business leader), together with Prof. Baerends and Prof. Ziegler (scientific leaders). This change will not lead to any changes in SCM's strategy or way of working and may not be noticeable at all to ADF users.
SCM congratulates Prof. Dr. Luuk Visscher and Prof. Dr. Matthias Bickelhaupt for being appointed as full professors in the Theoretical Chemistry group at the Vrije Universiteit in Amsterdam. These appointments ensure that ADF development and usage will continue to play an important role in the Theoretical Chemistry group in the future, also after Prof. Baerends will retire.
We always welcome suggestions for new ADF functionality that you would like to see included in a future release. Any questions or comments regarding this Newsletter, or other questions related to ADF, are also welcome and can be sent to info@scm.com. Feel free to contact us also in case you have some information that may be of interest to other ADF users, and that may be suitable material for a future Newsletter or news item on the SCM website.
