ADF2009 preview

SCM is currently finalizing our upcoming ADF2009 release, which should be completed at the end of this summer.

The improvements slated to be included, along with some research highlights from ADF2008 are listed in our recent ADF2009 preview handout (PDF, 485 kB) distributed at our booth at the ICQC conference this past June.

Major improvements should include:

Spectroscopy

• Magnetic CD
• resonance Raman
• Mössbauer
• NRVS
• EFG for solids

Analysis

• AIM and ELF for solids
• ETS-NOCV bond energy decomposition
• partial DOS

XC functionals

• hybrid gradients (including B3LYP) and NMR
• GGA-D for heavy elements
• revTPSS

GUI

• multi-layer support (QM/MM, ONIOM, MOPAC, DFTB, MM)