TURBOMOLE Users Forum
TURBOMOLE Modules => Treatment of Solvation Effects with COSMO => Topic started by: dpleft on August 16, 2023, 06:26:24 PM
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Hello all,
I a doing two-photon absorption calculations and I am interested in using a solvent. The particular solvent I am trying to use in the followed input control file is DMSO.
This is my control file,
$lastdiag
$rpacor 400
$maxcor 500 MiB per_core
$dft
functional cam-b3lyp
gridsize m4
$soes all 1
$scfiterlimit 100
$coord file=coord
$scfconv 6
$grad file=gradient
$scfinstab twophoton rpas
$cosmo_atoms
#radii in Angstrom units
o 23-24 \
radius=1.72
s 25 \
radius=2.16
n 21-22 \
radius=1.83
h 26-43 \
radius=1.3
c 1-20 \
radius=2.0
$optimize
internal off
redundant off
cartesian on
global off
$symmetry c1
$basis file=basis
$cosmo_out file=job_SP_18.cosmo
$scfmo file=mos
$cosmo
rsolv=1.3
refind=1.3
use_contcav
$atoms
basis =aug-cc-pVDZ
$scfdamp start=0.700 step=0.050 min=0.100
$operating system unix
$closed shells
a 1-92 ( 2 )
$scfdump
$scfdiis
$scforbitalshift automatic=.1
$energy file=energy
$rundimensions
natoms=43
$end
The run terminates successfully and provides me with reasonable results, but I want to confirm that this actually works well and it is implementation should lead to that. Moreover, for the solvent and selection of solvation parameters, I am doing them manually, does that make sense?
I appreciate answers into this.
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Anyone with a follow regarding this?
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Hi,
I never tried to use COSMO with TPA, but here are some comments:
1. For "solvent choice", the most crucial parameter is epsilon (dielectric constant). The default is infinity, which is fine for water. For weak dielectrics you may want to check the effect of this (see chapter 19.2. in the manual)
2. For excited state calculations, the solvent response can be divided in so-called slow and fast terms (manual Chapter 19.2.3). You may want to check how your results look like if you just use COSMO for the ground state calculation (ridft) and take it out for escf. In any case, the output should give you more details on the use of COSMO, please check the output from escf.
Best,
Antti
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Thank you for your answer. I will look more into it and check these parameters and learn more about COSMO.