#!/bin/sh
# Calculation of the spin-orbit (SO) coupled excitation energies of H2O using the
# Hybrid Diagonal Approximation (HDA).
# Relevant in case hybrid XC functionals are used.
# For HDA icw SO symmetry NOSYM is required.
# For speed reasons one should not use a too large value for HDA_CutOff.
AMS_JOBNAME=H2O_SO $AMSBIN/ams << eor
System
atoms
O 0.000000 0.000000 0.000000
H 0.000000 0.759062 -0.587729
H 0.000000 -0.759062 -0.587729
end
end
Task SinglePoint
Engine ADF
Basis
Type TZP
End
Symmetry NOSYM
relativity
level spin-orbit
formalism ZORA
end
XC
Hybrid B3LYP
End
Excitations
lowest 50
HDA
HDA_CutOff 40.0
END
EndEngine
eor