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Topic: Gaussian 09 Crystal  (Read 3058 times)

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Offline sebomz2

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Gaussian 09 Crystal
« on: August 06, 2011, 08:14:20 PM »
Hi, I'm working with Gaussian 09 set, but i have i question about optimization process. It is possible if I optimized the molecules in crystal and then run a single point energy calculation in G09 with the CRYSTAL optimized coordinates?

Thanks

Offline argulor

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Re: Gaussian 09 Crystal
« Reply #1 on: August 07, 2011, 02:41:09 PM »
Yes, you can either add a guess=READ command where it will read the optimized coordinates from the .log file in the same directory. OR you can just simply put the optimized coordinated into the new input file. I have a few templates if you'd like to see them.

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