User Activity

  • Imported Tickets on ab-initio-utils
  • Imported Code on ab-initio-utils
  • Posted a comment on discussion Open Discussion on Atomic Global Minimum Locator

    Pardon the late response, as I didn't see your message before now. PSO is a natural fit for global minimum searching with DFT and will find lower energy structures faster than simulated annealing. Simulated annealing does a more thorough search and is thus more accurate, but it takes longer. If you have the resources, use both. Also be sure to set some constraints for making the search more efficient. Best of luck!

  • Committed [r137]

    Updated the useful links on the getting started...

  • Committed [r136]

    Updating some documentation.

  • Committed [r135]

    Modified the batch calculator so original file ...

  • Committed [r134]

    Added support for Gamess and NWChem. Did a litt...

  • Committed [r131]

    Implemented remaining Gaussian methods and crea...

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sethcall
Joined:
2010-09-06 17:36:17

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