Excited state opt

TD-DFT

$COMPASS    
Title
 CH2 Molecule test run, cc-pvqz
Basis
 3-21g
Geometry
 O  0.000000    0.000000    0.243991
 H  0.000000    1.178727   -0.45964
 H  0.000000   -1.178727   -0.45964
End geometry
Check
Skeleton
$END

$bdfopt
$end

$XUANYUAN
$END

$SCF
RHF
$END

$tddft
imethod
1
itda
0
idiag
1
istore
1
iexit
1
crit_e
1.d-8
crit_vec
1.d-6
$end

$resp
geom
norder
1
method
2
states
1
1 4 1
nfiles
1
$end