ADF Newsletter, December 2007 The ADF team wishes you all the best for 2008! Contents summary

• ADF2007 release
• Improvements in ADF-GUI and BAND-GUI
• Improvements in ADF and BAND
• Parallel Windows version and HP-MPI
• Selected ongoing developments
• Speed-ups for ADF and NMR
• Meta-GGA functionals in BAND
• Implementation of DFTB
• Scripts for ADF projects
• ADF forums, conferences, Christmas break
• Forums on SCM web site for user discussions
• ADF was at the DFT 2007 conference in Amsterdam
• ADF at ACS spring meeting New Orleans, 2008 and WATOC 2008 in Sydney
• Temporary license file during Christmas break
• Job opening for computational chemist
• Development snapshots of ADF

ADF2007 release

ADF2007: improvements in ADF-GUI and BAND-GUI

• ADF-GUI
• New ADFjobs module for remote job control
• Additional output visualization options
• Usability and design improvements
• BAND-GUI
• Surface and crystal builder

Request a free trial for ADF2007, including GUI's (also for current ADF users).

ADF2007: improvements in ADF and BAND functionality

• ADF
• Improved Optimization in delocalized coordinates
• Frequency scan for analytic frequencies
• Fast Raman intensities for selected modes
• Transition state search: partial Hessian and improved NEB
• Spin-orbit gradients
• Vibrational Circular Dichroism (VCD) spectra
• Environment modeling - Frozen Density Embedding (FDE)
• Environment modeling - QUILD
• New SCF convergence option for problematic cases
• MO6 xc energy functionals
• BAND improvements
• Geometry optimization for periodic structures
• Time-dependent DFT extensions (metals, spin-orbit effects, Vignale-Kohn functional)
• Linear scaling and other speed-ups
• New TZP basis, improvements for lanthanide basis sets

ADF2007: Parallel Windows version and HP-MPI

A parallel Windows version, which is trivial to install, leads to significant performance improvements on multi-core and multi-CPU Windows machines, and also supports Windows Vista.

The HP-MPI library is included in the ADF distribution for various platforms and simplifies the ADF installation for many Linux cluster configurations and interconnects without recompilation.

Selected ongoing developments

Speed-ups for ADF and NMR

The ADF code is constantly being optimized. Some recent speed-ups that will soon become available in a beta release are:

• Faster calculation of bond energy during geometry optimizations (subroutine "toten"). For our standard
  test job on a Pt-compound, the toten time has gone down from 693 to 144 seconds on an Intel Core 2
  Quad machine. This results in an overall speed-up of a factor 1.5. For larger molecules, where toten is
  relatively more time-consuming, the speed-up may be even a bit better. This improvement is relevant for
  users studying potential energy surfaces of large molecules.
• Linear scaling and other speed-ups in NMR calculations (NMR and CPL codes). Depending on molecular
  size and cut-off settings for linear scaling, speed-ups above a factor of 5 (NMR) and above a factor of 20
  (CPL) have been observed. These optimizations have been implemented by Dr. Autschbach (Univ. of Buffalo)
  and Dr. Yakovlev (SCM). Dr. Autschbach mentions that in CPL it is now no longer much more expensive to
  include the so-called SD (Spin-Dipole) term, or to include spin-orbit effects.
• Parallel diagonalization using Scalapack [in testing phase]
• Speed up of "ptbas" subroutine in case of spin-orbit calculations

Meta-GGA functionals and PBEsol in BAND

The Meta-GGAs have been implemented in BAND in the same "post SCF" manner as in ADF. Among them are the TPSS and the M06-L functionals. We have also added the PBEsol GGA functional, which is designed for structural properties of solids and surfaces. These new functionals will become available for beta-testing soon.

Implementation of DFTB

Dr. McCormack (VU, Amsterdam) has contributed an implementation in ADF of the Self-Consistent Charge Density-Functional Tight-Binding (SCC-DFTB) method. It will be made available via the development snapshots. DFTB is a semi-empirical method based on DFT. It is much faster, although more approximate, than a normal DFT calculation. DFTB requires parameter files, which need to be obtained from the DFTB website. Unfortunately, only a limited part of the periodic table is covered in the currently available parameter files, limiting the applications primarily to organic systems.

Scripts for ADF projects (work in progress)

In order to facilitate running sets of similar ADF calculations, a tool is being developed that allows one to modify part of an ADF input file (.adf) file. This can be used 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 same tool will grab data that the user considers of interest from a set of result files from different calculations. 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.

This new tool might also become available from the ADF-GUI.

ADF forums, conferences, Christmas break

ADF forums

The ADF forums make it easier for users of the ADF software to exchange ideas and get tips from each other. SCM employees also use the forums to help users and make announcements.

Reading of the ADF forums is always possible, you do not need to register if you just want to browse. However, registering for the forums enables you to post, exchange messages, and keep track of unread messages. Start registration.

ADF at the DFT2007 conference

SCM was present at the DFT2007 conference in our home town Amsterdam, the Netherlands, August 26-30, 2007.

Some pictures (click on an image to get a bigger picture) of Prof. Evert Jan Baerends, Prof. Tom Ziegler, the conference center, and the SCM booth staffed by Dr. Pier Philipsen.

ADF at ACS meeting, 2008

SCM will be present in booth 416 at the ACS meeting in New Orleans, LA USA, April 6-10, 2008. Visit us to learn more about the upcoming improvements in ADF and anything else you would like to know about ADF.

ADF at WATOC 2008

SCM is planning to be present at WATOC 2008 (World Association of Theoretically and Computational Chemists) in Sydney, Australia, September 14-19, 2008. Evert-Jan Baerends is planning to give a talk about the ADF program.

Temporary license file during Christmas break

Job opening for computational chemist

SCM still has a job opening for a computational quantum chemist to join our team in Amsterdam. The ideal candidate is well aware of ADF's capabilities and preferably has a few years (postdoc) experience in various types of DFT calculations, including hands-on ADF experience. He/she further has good communication skills in (written) English, has good people skills, and is good at teaching and presenting.

The original job description is available online. A somewhat different job description is open for discussion in case of an excellent candidate. Applications are welcome until January 15th, 2008. Further information is available from Dr. van Gisbergen via info@scm.com. The final start date is now May 1, 2008.

Development snapshots of ADF

As a service to those users who are waiting for specific improvements in ADF functionality, SCM has decided to start an experiment with regular development snapshots of our software. We also hope to obtain early feedback (suggestions, problem reports) which should help improve the quality of the final release. A message with technical details will be sent to all active ADF users early next year. The snapshots will be available for a limited number of platforms only. We encourage you to contact us if you are interested in becoming a beta tester for ADF2008. Obviously the development snapshots will not be as stable as a regular release. We will introduce a naming convention that gives an indication of the robustness of each snapshot. We do not recommend using the snapshots for inexperienced users, nor do we recommend to switch to one in the middle of a project.

Suggestions, questions, comments, contributions

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.

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