How to run a Molecular DFT calculation using RIPER module of TURBOMOLE? [TUTORIAL]
Channel: Phys Whiz
Date: 2023-05-28

In this tutorial, I show you all how to run a density functional theory (DFT) calculation using the TURBOMOLE's RIPER module in a step-by-step fashion. RIPER module allows to run both molecular and periodic DFT calculations using the resolution of identity (RI) approximation (density fitting) for the Coulomb term.

I walkthrough all the steps, starting right from extending the PATH environment variable to TURBOMOLE binaries and scripts by sourcing the Config_turbo_env script. 

This tutorial also serves as a mini tutorial on using the 'define' utility and also  an introduction to the RIPER module.

Tutorial directory and files can be found here: https://www.bragitoff.com/wp-content/uploads/2023/05/acetone_riper_dft_tutorial.zip

TURBOMOLE Documentation: https://www.turbomole.org/turbomole/turbomole-documentation/
TURBOMOLE Tutorials Playlist: https://www.youtube.com/playlist?list=PLUhYFZgYOn8eyto8fKCjzzcUo_5bcVMWk

Following are the timestamps:

00:00 Introduction
00:39 Setting up the environment
03:53 Creating Project Directory
04:40 Atomic Coordinates of Acetone
06:46 Using define to create Control file
13:20 Explaining the files created by define
15:28 Going through the control file
17:32 Running RIPER
18:06 Going through the RIPER output file
25:12 Running RIPER on multiple CPU cores


Some useful commands used in the tutorial:

# Setup the environment variables
export TURBODIR=/path/to/turbomole/
source $TURBODIR/Config_turbo_env


# Setup for parallel execution
export PARA_ARCH=SMP
export OMP_NUM_THREADS=4
source $TURBODIR/Config_turbo_env