#! /bin/sh
# Example for the use of the xcfun library for a calculation of excitation
# energies, in this case for the BP86 functional. Note that for closed shell
# molecules only singlet-singlet can be calculated with xcfun, therefore the
# key 'onlysing' in the 'excitations' block the is used.
$AMSBIN/ams <<eor
System
atoms
O 0.000000 0.000000 0.000631
H 0.000000 0.771769 -0.605006
H 0.000000 -0.771769 -0.605006
end
end
Task SinglePoint
Engine ADF
title H2O TDDFT with XCFUN
beckegrid
quality good
end
excitations
lowest 5
onlysing
end
basis
type DZP
end
noprint BAS FIT FUNCTIONS SFO
xc
gga Becke Perdew
xcfun
end
EndEngine
eor