ADF2007 released
SCM proudly announces the 2007 release of ADF.
The improvements are presented with pictures in New in ADF2007 (PDF, 1.1 MB)
Some major improvements include:
ADF improvements
- 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
ADF-GUI improvements
- New ADFjobs module for remote job control
- Additional output visualization options
- Usability and design improvements
BAND-GUI improvements
- Surface and crystal builder
Supported platforms, technical
- Parallel Windows version for multi-CPU or multi-core machines
- HP-MPI included in ADF distribution for various cluster configurations
Initially, ADF2007 will be available for PC Linux (RH9 or later), Windows (Vista, XP, 2000), Mac OS X (Intel and PowerPC), Itanium2 with Linux, IBM Power with Linux, and PC Linux 64 (x86-64).
Other platforms will be added as soon
as they have been properly tested.
More information and useful links:
