! EXAM 41.
!   This job illustrates TDDFT/PBE0/6-31+G(d) for
!   the 3 lowest singlet excited states of CO.
!   There are diffuse functions in the basis set,
!   as excited states often have Rydberg character.
!
!   The geometry is the experimental ground state's.
!   The first excited state need not have the same
!   geometry as the G.S., so its gradient is big.
!   experimental Te is 8.06 to 1-pi,
!                      8.17 to 1-sigma-minus
!   Of course this run computes vertical T0 values.
!   Computational results on the log file show that
!   these two valence states arise from sigma->pi*
!   and pi->pi* excitations, respectively.
!
!            Results for the gas phase:
!  ground state FINAL E= -113.1878149968, 17 iters
!        excitation  transition dipole    oscillator
!  state    eV       x       y       z     strength
!  0 sig+   .000
!  1  pi   8.474  -.3724   .5587   .0000     .094
!  2  pi   8.474   .5587   .3724   .0000     .094
!  3 sig- 10.231   .0000   .0000   .0000     .000
!  The 'lambda diagnostic' for the pi state is 0.700
!  RMS gradient of 1st excited state= 0.112201641
!
!     if the Tamm/Dancoff approximation is used:
!  0 sig+   .000
!  1  pi   8.687  -.7421  -.1223   .0000     .120
!  2  pi   8.687   .1223  -.7421   .0000     .120
!  3 sig- 10.234   .0000   .0000   .0000     .000
!
!          if aqueous solvation is turned on:
!  E= -113.1885370825, 14 iters, R.M.S.= .105538008
!        excitation  transition dipole    oscillator
!  state    eV       x       y       z     strength
!  0 sig+   .000
!  1  pi   8.267   .0001   .7499   .0000     .114
!  2  pi   8.267   .7499  -.0001   .0000     .114
!  3 sig-  9.799   .0000   .0000   .0000     .000
!  The solvated first E.S. optimizes to R= 1.2282
!
 $contrl scftyp=rhf dfttyp=pbe0 tddft=excite
         runtyp=gradient $end
 $system timlim=4 $end
 $tddft  nstate=3 mult=1 iroot=1 tammd=.false. $end
 $guess  guess=huckel $end
 $basis  gbasis=N31 ngauss=6 diffsp=.T. ndfunc=1 $end

x$pcm    solvnt=water $end
x$pcmcav radii=suahf $end
x$tddft  noneq=.false. $end

 $data
CO...excitation to the 3 lowest singlet states
Cnv 4

C    6.0   0.0   0.0   0.0
O    8.0   0.0   0.0   1.128323
 $end