#!/bin/sh
# Excited state geometry optimization using TD-DFT+TB, for the molecule p-Benzoquinone.
# The triplet excited state T3 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.
# Note that for symmetric systems, one could perturb the coordinates
# to break the symmetry of the system. This can be done, for example,
# by including PerturbCoordinates 0.05 in the System block.
# In this example this is not done, which in practice means that the
# molecule remains symmetric.
$AMSBIN/ams <