Hi
I'm trying to calculate transition moments between excited states (Triplets) . But I always get the following error:
========================
internal module stack:
------------------------
ricc2
cc_exci
cc_excipp
========================
========================
internal module stack:
------------------------
ricc2
cc_exci
cc_excipp
========================
cc_parse_states> inconsistency in state input!
ricc2 ended abnormally
The control file looks as follows:
$title
$operating system unix
$symmetry c1
$redundant file=coord
$coord file=coord
$user-defined bonds file=coord
$atoms
c 1-6,14-19 \
basis =c def-TZVP \
cbas =c def-TZVP
h 7-11,13,20-24,26-27 \
basis =h def-TZVP \
cbas =h def-TZVP
o 12 \
basis =o def-TZVP \
cbas =o def-TZVP
n 25 \
basis =n def-TZVP \
cbas =n def-TZVP
$basis file=basis
$rundimensions
dim(fock,dens)=64636
natoms=27
nshell=178
nbf(CAO)=358
nbf(AO)=344
dim(trafo[SAO<-->AO/CAO])=386
rhfshells=1
nt1amt=14700
$scfmo file=mos
$closed shells
a 1-50 ( 2 )
$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
$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 on
redundant on
cartesian off
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 500
$denconv 0.10000000E-06
$cbas file=auxbasis
$ricc2
cc2
$excitations
irrep=a multiplicity= 3 nexc=3
tmexc istates=(a 1-2) fstates=all operators=diplen
$TMPDIR /scratch/scr/protassow
$SHAREDTMPDIR
$actual step ricc2
$statistics off
$2e-ints_shell_statistics file=metastase
$orbital_max_rnorm 0.35799838122408E-05
$last SCF energy change = -591.43142
$dipole from dscf
x -0.05340031834392 y -0.49816082336124 z 0.54685143606400 a.u.
| dipole | = 1.8851306250 debye
$excitation_energies_CCS_____3^a___ file=exstates
$excitation_energies_CC2_____3^a___ file=exstates
$t2_norm_of_re0_CC2_____3^a___ file=exstates
$t2_norm_of_le0_CC2_____3^a___ file=exstates
$<le0|re0>-overlap_CC2_____3^a___ file=exstates
$<le01|re01>-overlap_CC2_____3^a___ file=exstates
$<le02|re02>-overlap_CC2_____3^a___ file=exstates
$end
It works fine for singulets, but just for the first two excited states.
Best regards
piet
