Electronic structure of water molecule

A

Run a simple DFTB calculation
 →  DFTB
Specify the path to Slater Koster parameters
 →  PARAM PTYPE=NSC
 →   ∼ /basis
 →  GEOMETRY
Enter a very simple geometry (non optimized) for water molecule with
appropriate axis in XYZ coordinates :
 →  H 1.0 0.0 0.0
...
Explore the deMon.out file. (cat or vi deMon.out)

B

Perform a single point SCC calculation on the water molecule.
 →  DFTB SCC
 →  PARAMETER PTYPE=MAT
Try changing MAT by BIO
We will keep the BIO parameter in the following.

C

Add an optimization scheme
 →  OPTIMIZATION
Visualise the optimization movie typing molden deMon.mol (movie +
Geom. Conv button)

D

Perform a single point SCC calculation on the optimized water
molecule. Add debug option to write many information.
 →  PRINT DEBUG
Visualize the deMon.out and deMon.coef file, search for DFTB matrices
F, S, C

The solutions of the tutorial (input and output files) can be downloaded here : solutions

Next step : * Molecular dynamics of Coronene