#!/bin/sh
# Calculation of the excitation energies of NH3 using the
# Hybrid Diagonal Approximation (HDA).
# Relevant in case hybrid XC functionals are used.
# For speed reasons one should set a (not so large) value for HDA_CutOff.
AMS_JOBNAME=NH3 $AMSBIN/ams << eor
System
symmetrize
atoms
N 0.000000 0.000000 0.000000
H 0.956305 0.000000 0.292372
H -0.478152 0.828184 0.292372
H -0.478152 -0.828184 0.292372
end
end
Task SinglePoint
Engine ADF
Basis
Type TZP
End
XC
Hybrid B3LYP
End
Excitations
Allowed
lowest 21
HDA
HDA_CutOff 40.0 [eV]
End
EndEngine
eor