
CalculationMode = gs

Dimensions = 3
Radius = 8
Spacing = 0.15

# distance between H atoms
d = 8.0 # (equilibrium bond length H2)

%Coordinates
 'H' | 0 | 0 | -d/2
 'H' | 0 | 0 | d/2
%

Eigensolver = Chebyshev_filter

ExtraStates = 14

ExperimentalFeatures = yes
