I am trying to do an excited state geometry optimization of a molecule (50 atoms) in C1 symmetry with Turbomole 6.0.5. When I invoke jobex with
nohup jobex -level cc2 -c 200 -gcart 4 > jobex.out
from the extended hückel MO guess, the optimization starts with a dscf step, which proceeds without errors. Then, it says in the job.last:
fine, there is no data group "$actual step"
next step = ricc2
STARTING ricc2 ON 8 PROCESSORS!
And the ricc2 program seems to start, but at the end of job.last, still in the ricc2 section (!)
*---------------------------------------------------------------------*
| simplified C1 algorithm will be applied |
*---------------------------------------------------------------------*
MOs are in ASCII format !
reading orbital data $scfmo from file mos .
orbital characterization : scfconv=8
fine, there is no data group "$actual step"
next step = ricc2
The next thing is the job.1 output, which indicates statpt has started, which terminates with:
<getgrd> : data group $grad is missing
MODTRACE: no modules on stack
error reading energy and gradient in rdcor
statpt ended abnormally
statpt step ended abnormally
next step = statpt
Of course, since ricc2 didn't do anything, it doesn't find a gradient.
I don't see any further output which indicates what could have gone wrong in the ricc2 step. What could be the problem here?
[By the way, can someone responsible please correct the '-level CC2' to '-level cc2' in the Turbomole Manual, p 161 and p 162, or make the jobex options case-insensitive? Using the wrong case doesn't start the calculation, which is really annoying if you had to spend a lot of time in the queue waiting for 8 processors to be available.]
My control file looks like this:
$title
$operating system unix
$symmetry c1
$coord file=coord
$user-defined bonds file=coord
$atoms
c 1,3,7,9-10,13,15-16,18,47 \
basis =c TZVP \
cbas =c TZVP
si 2,4,6,8,11,14,46 \
basis =si TZVP \
cbas =si TZVP
o 5,12,17 \
basis =o TZVP \
cbas =o TZVP
h 19-45,48-50 \
basis =h TZVP \
cbas =h TZVP
$pople AO
$basis file=basis
$rundimensions
dim(fock,dens)=181492
natoms=50
nshell=307
nbf(CAO)=601
nbf(AO)=581
dim(trafo[SAO<-->AO/CAO])=641
rhfshells=1
$scfmo file=mos
$closed shells
a 1-106 ( 2 )
$scfiterlimit 30
$scfconv 8
$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
$scforbitalshift automatic=.1
$drvopt
cartesian on
basis off
global off
hessian on
dipole on
nuclear polarizability
$interconversion off
qconv=1.d-7
maxiter=25
$optimize
internal off
cartesian on
global off
basis off logarithm
$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
$lock off
$maxcor 3000
$denconv 0.10000000E-06
$cbas file=auxbasis
$ricc2
cc2
geoopt model=cc2 state=(s1)
maxiter=512
$excitations
irrep=a multiplicity= 1 nexc= 1 npre= 0 nstart= 1
spectrum states=all operators=diplen
exprop states=all operators=diplen
$actual step statpt
$statistics off
$2e-ints_shell_statistics file=metastase
$orbital_max_rnorm 0.13254929937581E-05
$last SCF energy change = -2643.8866
$dipole from dscf
x 0.66022338137571 y -1.35803464827535 z 0.00000000000396 a.u.
| dipole | = 3.8381107999 debye
$TMPDIR /home/flock/tmp/
$SHAREDTMPDIR
$end