ADF 2004.01 installed on regatta

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ADF version 2004.01 has been installed and made the default version on the regatta. Use 'module load adf' to use it.

Major improvements with respect to the 2003 version include:


  • New modules for the ADF graphical user interface, now more user-friendly than ever

  • Various improvements for geometry optimizations and (analytic) Hessian calculations

  • Availability of hybrid xc energy functionals, such as B3LYP

  • Much new functionality: chiral optical properties, NBO interface, many speed-ups, ...



For complete list of changes, please see http://www.scm.com/Doc/Doc2004.01/Updates/page2.html