#!/bin/sh
# Calculation of damped complex polarizabilities of NH3
# with POLTDDFT.
# A hybrid XC functionals is used.
# For hybrid functionals POLTDDFT wil use HDA (hybrid diagonal approximation).
# For speed reasons one should not use a too large value for CutOff.
# It is very important to use basis sets with specially made
# auxiliary fit sets available in $AMSHOME/atomicdata/ADF/POLTDDFT
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 POLTDDFT/TZP
End
XC
Hybrid B3LYP
End
POLTDDFT
KGrid 40.
NGrid 1600
FreqRange 0.02 20.02
NFreq 1000
Lifetime 0.075
Cutoff 20.
END
EndEngine
eor