! 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

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Link to the log file of this example.

exam41 Log File

created on 6/20/2013