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:
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.
