Dear All,
Im trying to optimize the excited state geometries (singlet) of a closed shell molecule (benzofuran) in presence of an external field that is oriented along the dipole moment in this state. This worked fine for the ground state, but the excited state calculations stop at "optimization of the ground state cluster amplitudes" and with the message that "CC2 seems to be in serious trouble".
Does the geofield option does not work with excited states?
Thanks for your comments
Michael
** Note added**: when removing the "exprop states=all relaxed operators=diplen,dipvel,qudlen" statement, the job terminates without problems. However, I would like to have the properties....
The control file looks like:
$title
$operating system unix
$symmetry c1
$redundant file=coord
$user-defined bonds file=coord
$coord file=coord
$optimize
internal on
redundant on
cartesian off
global off
basis off
$atoms
c 1-4,6-9 \
basis =c cc-pVTZ \
cbas =c cc-pVTZ
o 5 \
basis =o cc-pVTZ \
cbas =o cc-pVTZ
h 10-15 \
basis =h cc-pVTZ \
cbas =h cc-pVTZ
$basis file=basis
$rundimensions
dim(fock,dens)=83097
natoms=15
nshell=126
nbf(CAO)=405
dim(trafo[SAO<-->AO/CAO])=507
rhfshells=1
nbf(AO)=354
$scfmo file=mos
$scfiterlimit 30
$scfconv 7
$thize 0.10000000E-04
$thime 5
$scfdamp start=0.300 step=0.050 min=0.100
$scfdump
$scfintunit
unit=30 size=0 file=twoint
$scfdiis
$maxcor 500 MiB per_core
$scforbitalshift automatic=.1
$drvopt
cartesian on
basis off
global off
hessian on
dipole on
nuclear polarizability
$interconversion off
qconv=1.d-7
maxiter=25
$coordinateupdate
dqmax=0.3
interpolate on
statistics 5
$forceupdate
ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3
threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0
$forceinit on
diag=default
$energy file=energy
$grad file=gradient
$forceapprox file=forceapprox
$denconv 0.10000000E-06
$freeze
implicit core= 9 virt= 0
$cbas file=auxbasis
$ricc2
cc2
geoopt model=cc2 state=(a 1)
scs cos= 1.20000 css= 0.33333
$last SCF energy change = 0.35464609E-09
$charge from dscf
0.000 (not to be modified here)
$dipole from dscf
x 0.14779079767602 y -0.35823592557993 z 0.00009980658761 a.u.
| dipole | = 0.9849960483 debye
$last CC2 energy change= -.99025031E-05
$optinfo file=optinfo
$hessapprox file=hessapprox
$excitations
irrep=a multiplicity= 1 nexc= 3 npre= 0 nstart= 0
spectrum states=all operators=diplen,dipvel,qudlen
exprop states=all relaxed operators=diplen,dipvel,qudlen
$closed shells
a 1-31 ( 2 )
$fldopt
edelt = 0.5000E-02
fields
geofield
$electrostatic field
0.1741E-06 -0.4687E-06 0.1243E-09
$actual step ricc2
$polarizability 1/3 Tr(alpha) =********** Anisotropy =**********
15255939.56255253
0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
$last polarizability change = -5085311.9
$orbital_max_rnorm 0.97399243855274E-06
$end
