#!/bin/sh
# Calculation of the spin-flip excitation energies of the open shell molecule SiH2
AMS_JOBNAME=SpinFlip $AMSBIN/ams < MO transitions part for the excitations of the output file, the
# spin of each molecular orbitals are also specified to help assign the spin
# state of the excited states. Note that in these spin-flip calculations the
# transitions are always from alpha spin-orbital to beta or from beta spin-
# orbital to alpha spin-orbital.
# For open-shell molecules, spin-flip transition can result in transition to the
# ground state with a different Sz value, while the symmetry of the transition
# density is A1. The excitation energy of this transition should be zero and
# this can be used to test the reliability of spin-flip TDDFT. Indeed the
# calculation of the spin-flip excitation energies of SiH2 shows one value which
# is close to zero and has a transition density of A1 symmetry.
# The 1A1 state with electron configuration (a1)^2 can also be used in the
# calculation of the excitation energies. This is a closed shell configuration,
# in which case we do not need the spin-flip method.
AMS_JOBNAME=Excitation $AMSBIN/ams <