Author Topic: How to define the cells information in Define?  (Read 1964 times)

harold.lozano

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How to define the cells information in Define?
« on: February 11, 2016, 03:41:23 pm »
Hi, I begin in turbomole. I managed to do basic calculations of molecular systems (HF, DFT), but I need to work with crystal, and periodic structures...
I don't know how to introduce the information of cells (atomic coordinates, parametres cell, space group, etc). I looking in manual and tutorial but I don't find anything.

Someone can help me?

(sorry by my english skill)

turbomaster

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Re: How to define the cells information in Define?
« Reply #1 on: February 13, 2016, 12:38:05 am »
At the moment the cell information has to be added manually to the control file using the $cell keyword. The coordinates will be read from the usual coord file. As far as symmetry is concerned you can only use P1.

harold.lozano

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Re: How to define the cells information in Define?
« Reply #2 on: February 15, 2016, 05:34:53 pm »
Hi, Turbomaster!,

Very thank you for your answer, but do you have any example's file of a crystalline system?

turbomaster

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Re: How to define the cells information in Define?
« Reply #3 on: February 27, 2016, 12:55:44 am »
In the TURBOTEST/riper directory there are several.