#!/bin/sh
# Calculation of a vibrationally resolved electronically excited
# state spectrum with the VG-FC vibronic-structure tracking (VST)
# method of the molecule naphthalene.
# Important is to be at the ground state geometry of naphthalene.
# Note that a geometry optimization of naphthalene is skipped here,
# but we do use optimized coordinates.
# The lowest singlet-singlet excitation of naphthalene and
# its excited state gradient is calculated at the optimized
# ground state geometry of naphthalene.
# In the single point calculation the 'Gradients' are requested in the properties block
# In addition one needs to include the EXCITATIONS key and the EXCITEDGO key such that the
# excited state nuclear gradients are calculated.
AMS_JOBNAME=ES $AMSBIN/ams <