ADF 2007.01

In comparison to ADF 2006.01, the 2007.01 release offers the following new functionality:

• vibrational circular dichroism (VCD)
• geometry optimizations including spin-orbit coupling
• improved optimization in delocalized coordinates
• frequency scan analytical frequencies for checking imaginary frequencies
• transition state searches with partial Hessian
• post-SCF calculation of M05 and M06 xc energy functionals

A so called QUILD program has been developed for enabling calculations through multi-level theoretical approaches.

Most important performance improvements:

• frequency scan Raman intensities

Apart from this new functionality and performance improvements, certain bugs have been fixed.

A more extended list of 'what is new or different' can be found in the Updates document.