How to Calculate & Plot Absorption Spectrum using RT-TDDFT? [TURBOMOLE TUTORIAL]
This video is a detailed walkthrough of the process of calculating and plotting the absorption spectrum of a water molecule using the RT-TDDFT (real time-time dependent density functional theory) implementation in the RIPER module of TURBOMOLE.
The files used in the tutorial can be found here:
https://www.bragitoff.com/wp-content/...
RIPER-Tools Web App: https://ripertools.turbomole.org
The Turbomole documentation can be found here:
https://www.turbomole.org/turbomole/t...
The paper (open-access) describing the implementation can be found here:
https://onlinelibrary.wiley.com/doi/f...
Turbomole Tutorials Playlist: • TURBOMOLE Tutorials for Beginners
Atomic coordinates of the water molecule (in XYZ format):
3
Water
O -0.000000001657648 0.000000000000000 -0.006570023107598
H -0.766681175626962 0.000000000000000 0.589295010636037
H 0.766681177284620 0.000000000000000 0.589295011922520
Atomic coordinates of water molecule in Turbomole's coord format:
$coord
-0.00000000313250 0.00000000000000 -0.01241554430542 o
-1.44881744679452 0.00000000000000 1.11360617667476 h
1.44881744992704 0.00000000000000 1.11360617910586 h
$end
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