Energy Minimization
Just Got Here
10:42:46 AM PDT - Tue, Jun 30th 2015
Hi everyone,

I am new to Nwchem and I wish to do an energy optimization (or minimization) on sodalite (which is a type of zeolite). I have generated the coordinates of the atoms within the zeolite from another software, however, I don't know what directive I should use for the energy optimization.

I would really appreciate it if someone could help me out here.

Thanks

Forum Regular
3:41:39 PM PDT - Tue, Jun 30th 2015
Have a look at
http://nwchemgit.github.io/index.php/Release65:Top-level#TASK

Best,
Sean


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