| 11:48:25 AM PDT - Wed, May 29th 2013 |
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Yes, NWChem's plane wave DFT capability can do geometry and unit cell optimizations for organic crystals. One of the tutorials http://nwchemgit.github.io/index.php/Release62:Plane-Wave_Density_Functional_Theory#NWPW_Tut... gives you some examples.
All the space groups available can be found here: http://nwchemgit.github.io/index.php/Release62:Geometry#Names_of_3-dimensional_space_groups
The scalability and parallel performance is extremely good. See some of the benchmark results at http://nwchemgit.github.io/index.php/Benchmarks#Parallel_performance_of_Ab_initio_Molecular_...
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