Author Topic: External field for CC2 calculations of excited states  (Read 412 times)


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External field for CC2 calculations of excited states
« on: March 22, 2021, 05:24:04 PM »
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


** 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:

$operating system unix
$symmetry c1
$redundant    file=coord
$user-defined bonds    file=coord
$coord    file=coord
 internal   on
 redundant  on
 cartesian  off
 global     off
 basis      off
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
$scfmo   file=mos
$scfiterlimit       30
$scfconv        7
$thize     0.10000000E-04
$thime        5
$scfdamp   start=0.300  step=0.050  min=0.100
 unit=30       size=0        file=twoint
$maxcor    500 MiB  per_core
$scforbitalshift  automatic=.1
   cartesian  on
   basis      off
   global     off
   hessian    on
   dipole     on
   nuclear polarizability
$interconversion  off
   interpolate  on
   statistics    5
   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
$energy    file=energy
$grad    file=gradient
$forceapprox    file=forceapprox
$denconv     0.10000000E-06
 implicit core=    9 virt=    0
$cbas    file=auxbasis
  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
  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 )
 edelt =   0.5000E-02
$electrostatic field
       0.1741E-06 -0.4687E-06  0.1243E-09
$actual step      ricc2
$polarizability  1/3 Tr(alpha) =**********  Anisotropy =**********
             0.00000000             0.00000000
             0.00000000             0.00000000             0.00000000
$last polarizability change = -5085311.9
$orbital_max_rnorm 0.97399243855274E-06
« Last Edit: March 26, 2021, 10:11:09 AM by lasermichel »