Analytic second derivatives and NMR optimization

With funding from the National Computing Facilities organization in The Netherlands, Prof. Baerends’ group and SCM will cooperate with the original developers to optimize the following programs in the ADF suite:

  • SD (analytic second derivatives)
  • NMR (NMR chemical shifts)
  • CPL (NMR spin-spin coupling constants)
  • Other property programs (if time permits)

This work will take place over the next months. Main emphasis is on efficient parallellisation of these programs. Linear scaling techniques will also be applied. As a result, future versions of ADF should be capable of handling much larger systems within a reasonable time for these properties. Preliminary results indicate that speed-ups of at least an order of magnitude should be reachable on parallel machines.