How to select a geometry for restart

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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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1:41:55 PM PST - Tue, Jan 31st 2012
You should not select the geometry when doing a restart. With a restart we assume you will continue the job from where it was, and it will be using the appropriate geometry. If you want to use a different geometry you are not restarting the calculation in the right place. Bert Quote: Jan 31st 8:03 pm Could you please tell me what is the keyword for selecting a geometry from the database when doing a restart. For example, Geometries in the database -------------------------- Name Natoms Last Modified -------------------------------- ------ ------------------------ 1 driverinitial 78 Mon Jan 23 14:39:05 2012 2 geometry 78 Fri Jan 27 13:14:18 2012 3 esp:geometry 78 Fri Jan 27 13:16:40 2012 4 cesp:geometry 78 Fri Jan 27 13:16:40 2012 5 esp_fit:geometry 78 Fri Jan 27 13:16:40 2012 6 reference 78 Fri Jan 27 13:16:42 2012 7 reference 26 3 minus 78 Tue Jan 31 18:36:46 2012 By default, nwchem will select geometry no 7. How can I select geometry no 3 Thanks

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