Tutorials

Calculation of the IR and Raman spectra for a water molecule (non-periodic system)

The following THeSeuSS input file calculates the IR and Raman spectra for a water molecule at the DFT level (using FHIaims)::

cell_geometry_optimization True
submission True
files_preparation True
spectra_calculation True
code aims
functional pbe
eev 1E-5
rho 1E-7
etot 1E-6
forces 1E-4
sc_iter_limit 300
geometry 1E-5
energy 1E-5
steps 400
species tight
output_file aims.out
dispersion False
broadening lorentzian
fwhm 10.0
commands module load intel; export OMP_NUM_THREADS=1; export MKL_NUM_THREADS=1; export MKL_DYNAMIC=FALSE; ulimit -s unlimited; /software/aims.scalapack.mpi.x > aims.out

The following THeSeuSS input file calculates the IR and Raman spectra for a water molecule at the DFTB level (using DFTB+)::

cell_geometry_optimization True
submission True
files_preparation True
spectra_calculation True
code dftb+
output_file output
dispersion False
max_force_component 1E-05
max_steps 4000
SCC_tolerance 1E-7
max_SCC_iterations 100
broadening lorentzian
fwhm 10.0
commands dftb+ > output