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CRYSTAL 06
CRYSTAL06 is designed for perfoming localised gaussian DFT calculations on peroidic systems. More information can be found at the CRYSTAL website.
Documentation
The CRYSTAL 06 manual is available online.
Running
A CRYSTAL job is submitted to the cluster queuing system using the crys06sub command. For example:
> crys06sub -np 8 -q parallel-medium.q test
This would submit a CRYSTAL job to the parallel-medium.q queue using 8 processors and the input in the file test.INPUT. CRYSTAL can run in serial or distributed memory form.
For more information on crys06sub see the EaStCHEM Submission System User Guide.