Author Topic: Caculation of transition moments between excited states of triplets causes Error  (Read 4252 times)

pietd0

  • Newbie
  • *
  • Posts: 3
  • Karma: +0/-0
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

Arnim

  • Developers
  • Sr. Member
  • *
  • Posts: 239
  • Karma: +0/-0
Hi there!

As far as I understand that, istates must be more than fstates. The other way around it should work.
Also, the triplet state must bw written with this {3}.
Try this:
  tmexc istates=all fstates=(a{3} 1-2) operators=diplen

Note: Maybe you have to remove some restart files.

Cheers,

Arnim

pietd0

  • Newbie
  • *
  • Posts: 3
  • Karma: +0/-0
Thanks very much.
It works!  :D