COSMO-ADC(2) excited gradients

[tdejon]

Dear TurboMole community,

I am running ADC(2) calculations with COSMO implicit solvation, and the excited state gradient calculation crashes for the triplets excited states only (calculations runs fine for singlet excited states).
I get the error "cc_parse_states> inconsistency in state input!"
Smallest replicable system's control, coord and output files are attached below.

Best regards,
Tjeerd de Jong

$cosmo
  epsilon=    7.580
  rsolv= 3.18
  nofast
$cosmo_atoms
# radii in Angstrom units
h  1-2                                                                         \
   radius=  1.3000
$cosmo_out file=n
$cosmo_data file=cosmo_transfer.tmp
$title
$symmetry c1
$user-defined bonds    file=coord
$coord    file=coord
$optimize
 internal   off
 redundant  off
 cartesian  on
 global     off
 basis      off
$atoms
h  1-2                                                                         \
   basis =h def2-TZVP                                                          \
   cbas  =h def2-TZVP
$basis    file=basis
$scfmo    file=mos
$closed shells
 a       1                                      ( 2 )
$scfiterlimit      300
$scfconv        7
$thize     0.10000000E-04
$thime        5
$scfdamp   start=0.300  step=0.050  min=0.100
$scfintunit
 unit=30       size=0        file=twoint
$scfdiis
$maxcor   8000 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=    0 virt=    0
$cbas    file=auxbasis
$tmpdir ${SCRATCH}/.TMP/
$rundimensions
   natoms=2
   nbf(CAO)=12
   nbf(AO)=12
$ricc2
  adc(2)
$reaction_field
  post-SCF
  ccs-like
$response
  fop relaxed operators=diplen,dipvel
$excitations
  irrep=a  multiplicity=3  nexc=5
  xgrad states=(a 1)
$last step     ricc2
$orbital_max_rnorm 0.22265896867764E-06
$last SCF energy change = -1.1254211
$charge from dscf
         -0.000 (not to be modified here)
$dipole from ricc2
  x    -0.00000365047412    y    -0.00000067276902    z    -0.00000012703681    a.u.
   | dipole | =    0.0000094404  debye
$last MP2 energy change= -.28155422E-01
$end

[fsymalla]

Hi,
I have the same problems but even without gradients. An adc2 simulaton with cosmo of triplet is not working. It works with reaction field for groundstate, also for excited singlet but not for triplet. Maybe someone knows the correct settings or whether this is not implemented.
best
Franz


$cosmo
  epsilon=    3.000
  rsolv= 1.30
  refind=   1.7321
  cosmorel state=irrep a 2
$cosmo_atoms
# radii in Angstrom units
c  1-6                                                                         \
   radius=  2.0000
h  7-12                                                                        \
   radius=  1.3000
$cosmo_out file=out.ccf
$cosmo_data file=cosmo_transfer.tmp
$cosmo_correlated
$title
$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  1-6                                                                         \
   basis =c cc-pVDZ                                                            \
   cbas  =c cc-pVDZ                                                            \
   jbas  =c cc-pVDZ
h  7-12                                                                        \
   basis =h cc-pVDZ                                                            \
   cbas  =h cc-pVDZ                                                            \
   jbas  =h cc-pVDZ
$basis    file=basis
$scfmo   file=mos
$closed shells
 a       1-21                                   ( 2 )
$thize     0.10000000E-04
$thime        5
$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
$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
$ricore    46500
$rij
$jbas    file=auxbasis
$cbas    file=auxbasis
$freeze
 implicit core=    6 virt=    0
$excitations
  exprop relaxed states=all
  irrep=a  multiplicity=  3  nexc=  2  npre=  0  nstart=  0
$ricc2
  adc(2)
$rundimensions
   natoms=12
   nbf(CAO)=120
   nbf(AO)=114
$actual step      ricc2
$response
  fop relaxed
$reaction_field
  scrf state=(a  2)
$scforbitalshift automatic=0.1
$maxcor 46500 MiB per_node
$scfiterlimit 500
$scfconv 7
$scfdamp start=0.3 step=0.05 min=0.1
$escfiterlimit 75
$denconv 1d-7
$rpaconv 3
$orbital_max_rnorm 0.60462276810333E-06
$last SCF energy change = -230.72455
$subenergy  Etot         E1                  Ej                Ex                 En
-230.7245506959    -711.9489035343     0.000000000000     0.000000000000     202.6973992587
$charge from ridft
         -0.000 (not to be modified here)
$dipole from ridft
  x     0.00000456143145    y     0.00003998333571    z     0.00002603472954    a.u.
   | dipole | =    0.0001218267  debye
$excitation_energies_CCS_____3^a___ file=exstates
$excitation_energies_ADC(2)__3^a___ file=exstates
$t2_norm_of_re0_ADC(2)__3^a___ file=exstates
$<le0|re0>-overlap_ADC(2)__3^a___ file=exstates
$<le01|re01>-overlap_ADC(2)__3^a___ file=exstates
$<le02|re02>-overlap_ADC(2)__3^a___ file=exstates
$end