TURBOMOLE Users Forum

TURBOMOLE Modules => Riper => Topic started by: skundu07 on November 06, 2018, 08:27:51 PM

Title: RIPER
Post by: skundu07 on November 06, 2018, 08:27:51 PM

Hi, I am trying to do Single Point Energy (SPE) calculation with RIPER  module in Turbomole 7.2.1.

I have an optimized structure with 48 metal atoms (4 layers of atoms - each layer with 12 atoms) with a adsorbed molecule on top of that. I optimized that structure with VASP. But now I am trying to do periodic SPE calculation using RIPER module in Turbomole 7.2.1. I have couple of questions-

1. Do I use same structure (48 atoms which is transforms to coord) for RIPER calculation? Or do I need to transform that structure to a non-periodic coord file with 51 cluster metal atoms ( 2 Layers of Atoms - 30 in the first layer and 21 in the second layer) with adsorbed moiety with $lattice command in control file?

Subrata

Title: Re: RIPER
Post by: mas on November 09, 2018, 10:00:14 PM

Yes you can use the same structure transformed to coord. Please make sure that you specify the same lattice vectors as VASP uses using the $lattice command in control file.

Title: Re: RIPER
Post by: skundu07 on November 13, 2018, 06:20:43 PM

Thanks Dr. Sierka for your reply.