Hello,
I cannot find definitive information on whether COSMO is taken into account when computing two-photon absorption properties in TURBOMOLE. I enabled COSMO with $cosmo_correlated using the cosmoprep command after running define, but the TPA results change very little.
Should I add or modify anything in the control file (below)? Any advice on the correct control-file settings or on how to force COSMO into the TPA workflow would be much appreciated.
Many thanks in advance!
$cosmo
rsolv= 1.30
$reaction_field
econv= 1.0000E-06
qmaxconv= 1.0000E-05
qrmsconv= 1.0000E-06
$cosmo_atoms
# radii in Angstrom units
c 1-6,8,10-15,17,19 \
radius= 2.0000
o 7,9,16,18,20 \
radius= 1.7200
h 21-30 \
radius= 1.3000
$cosmo_out file=out.ccf
$cosmo_data file=cosmo_transfer.tmp
$cosmo_correlated
$title
$symmetry c1
$user-defined bonds file=coord
$coord file=coord
$optimize
internal off
redundant off
cartesian on
global off
basis off
$atoms
c 1-6,8,10-15,17,19 \
basis =c aug-cc-pVDZ \
cbas =c aug-cc-pVDZ
o 7,9,16,18,20 \
basis =o aug-cc-pVDZ \
cbas =o aug-cc-pVDZ
h 21-30 \
basis =h aug-cc-pVDZ \
cbas =h aug-cc-pVDZ
$basis file=basis
$scfmo file=mos
$closed shells
a 1-70 ( 2 )
$scfiterlimit 100
$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= 20 virt= 0
$cbas file=auxbasis
$laplace
conv=5
$ricc2
$excitations
irrep=a multiplicity= 1 nexc= 5
twophoton states=all operators=(diplen,diplen)
$rundimensions
natoms=30
nbf(CAO)=590
nbf(AO)=550
$last step ricc2
$orbital_max_rnorm 0.58544120061808E-04
$last SCF energy change = -948.33859
$charge from dscf
-0.000 (not to be modified here)
$dipole from dscf
x 0.41711971769947 y 1.05211810132355 z 0.27435875240447 a.u.
| dipole | = 2.9600540161 debye
$excitation_energies_CC2_____1^a___ file=exstates
$t2_norm_of_re0_CC2_____1^a___ file=exstates
$t2_norm_of_le0_CC2_____1^a___ file=exstates
$<le0|re0>-overlap_CC2_____1^a___ file=exstates
$<le01|re01>-overlap_CC2_____1^a___ file=exstates
$<le02|re02>-overlap_CC2_____1^a___ file=exstates
$end
