! EXAM34.
! CIS treatment of excited states of formaldehyde.
!
! EXCITED STATE 1's E=-113.7017742428, RMS=0.0290048
! The S0->S1 transition dipole is (0,0,0.006029),
! and the S0 -> S1 transition energy is 4.56 eV.
!
! geometry optimization would lead in 18 steps to
! -113.7053624528, at r(CO)=1.2553, r(CH)=1.0854,
! a(HCO)= 117.74, with C's pyramidalization= 24.88.
! This reproduces the fourth line of Table III in
! Foresman et al. J.Phys.Chem. 96, 135-149(1992),
! using no frozen core orbitals in order to do so.
! Since it is well known that the geometry of this
! state lies within Cs symmetry, the initial guess
! geometry below is very slightly bent into Cs.
!
$contrl scftyp=rhf cityp=cis runtyp=gradient nzvar=6 $end
$system timlim=1 $end
$basis gbasis=n31 ngauss=6 ndfunc=1 npfunc=0 diffsp=.t. $end
$guess guess=huckel $end
$cis hamtyp=saps mult=1 nacore=0 nstate=1 iroot=1 $end
$zmat izmat(1)=1,1,2, 1,2,3, 1,2,4,
2,1,2,3, 2,1,2,4, 4,1,2,4,3 $end
$data
Formaldehyde CIS/6-31+G(d) 1(n->pi*) state optimization
Cs
O 8.0 .01 -.8669736159 .0
C 6.0 .0 .3455497481 .0
H 1.0 -0.01 .9295804473 .9376713430
$end

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exam34 Log File

created on 6/20/2013