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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.
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