Introduction
get the tutorial documents typing :
tar -xzvf handson_deMonNano2025.tar.gz
vi TPvars.sh
change the correct paths to deMon and FT
source TPvars.sh
cd run
All the calculations are expected to be run in non-parallel : type :
EXPORT OMP_NUM_THREADS=1
Important files are : deMon.inp
deMon.out : the main output file
deMon.mol type → molden deMon.mol to visualize the
geometries
Modify deMon.inp to give the correct path to basis directory deMon is
called by typing deMon
The deMon.inp file :
MAINKEYWORD SUBKEY1 SUBKEY2 ...
MAINKEYWORD’ SUBKEY’1 SUBKEY’2 ...
The Geometry should be given at the end
Visit http://demon-nano.ups-tlse.fr/ for list of keywords
Each line starting with # is not readen by deMon.
Arrows → indicate line to be included in the input
file
The solutions of the tutorial (input and output files) can be downloaded here : solutions
Next step : * Electronic structure of water Molecule