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

lasermichel

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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

Michael

** 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:

$title
$operating system unix
$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  1-4,6-9                                                                     \
   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
$rundimensions
   dim(fock,dens)=83097
   natoms=15
   nshell=126
   nbf(CAO)=405
   dim(trafo[SAO<-->AO/CAO])=507
   rhfshells=1
   nbf(AO)=354
$scfmo   file=mos
$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
$maxcor    500 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=    9 virt=    0
$cbas    file=auxbasis
$ricc2
  cc2
  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
$excitations
  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 )
$fldopt
 edelt =   0.5000E-02
 fields
 geofield
$electrostatic field
       0.1741E-06 -0.4687E-06  0.1243E-09
$actual step      ricc2
$polarizability  1/3 Tr(alpha) =**********  Anisotropy =**********
      15255939.56255253
             0.00000000             0.00000000
             0.00000000             0.00000000             0.00000000
$last polarizability change = -5085311.9
$orbital_max_rnorm 0.97399243855274E-06
$end
« Last Edit: March 26, 2021, 10:11:09 AM by lasermichel »