#! /bin/sh
# Basic example of TDDFT calculation with different number of singlets and triplets (LOWEST 10 8)
# and multiple gradient calculation (SING_GRADS, TRIP_GRADS)
# Could be useful for external programs like SHARC.
$AMSBIN/ams <<eor
System
atoms
O 0.0000000 0.0000000 -0.0668805
H -0.7658756 0.0000000 0.5307937
H 0.7658756 0.0000000 0.5307937
end
end
Task SinglePoint
Properties
Gradients True
End
Engine ADF
title H2O TDDFT Multiple Gradients
excitations
lowest 10 8
end
excitedgo
sing_grads
A1 1 2
A2 1
B1 1
end
trip_grads
A1 1 2 3
A2 1
B1 3
B2 1
end
end
gscorr
basis
type SZ
core None
CreateOutput Yes
end
numericalquality Good
print SOMATRIX
relativity
level scalar
formalism ZORA
end
sopert
end
symmetry C(2v)
tda
xc
gga BP86
end
EndEngine
eor