TURBOMOLE Users Forum

TURBOMOLE Modules => Riper => Topic started by: harold.lozano on February 11, 2016, 03:41:23 PM

Title: How to define the cells information in Define?
Post by: harold.lozano 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)

Title: Re: How to define the cells information in Define?
Post by: turbomaster 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.

Title: Re: How to define the cells information in Define?
Post by: harold.lozano 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?

Title: Re: How to define the cells information in Define?
Post by: turbomaster on February 27, 2016, 12:55:44 AM

In the TURBOTEST/riper directory there are several.