#!/bin/sh
# Excited state geometry optimization using TD-DFT+TB, for the molecule m-Cresol.
# The lowest singlet excited state S1 is optimized.
# This method is meant for GGA or LDA functionals. In this example PBE
# is used during the SCF. In the the calculation of the excitation energies the
# TD-DFTB+TB method is used in which the required integrals are approximated in
# the same way as in a TD-DFTB calculation. Symmetry NOSYM is required.
# For excited state gradients all electron basis sets are required.
$AMSBIN/ams <<eor
System
atoms
C -1.885 0.511 -0.236
C -1.213 -0.724 -0.202
C 0.201 -0.869 -0.029
C 1.002 0.345 -0.018
C 0.289 1.570 0.081
C -1.111 1.718 0.028
C 0.871 -2.198 0.048
O 0.982 2.797 0.335
H -2.954 0.574 -0.397
H -1.791 -1.644 -0.345
H 2.054 0.328 -0.314
H -1.578 2.668 0.285
H 1.958 2.608 0.558
H 1.664 -2.297 -0.731
H 0.152 -3.015 -0.093
H 1.370 -2.341 1.021
end
end
Task GeometryOptimization
Engine ADF
excitations
onlysing
td-dftb
end
basis
core none
end
symmetry NOSYM
xc
gga PBE
end
excitedGO
singlet
state A 1
end
EndEngine
eor