TURBOMOLE Users Forum
TURBOMOLE Modules => Treatment of Solvation Effects with COSMO => Topic started by: saleheen_noman on November 05, 2015, 04:40:47 AM
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Hi
I was trying to run a cosmo calculation with isodensity cavity, the manual says "perform a standard Cosmo calculation, add the isodensity options afterwards, and start the calculation
a second time". That's what I tried to do, I added $cosmo_isodens in the control file after running a cosmo calculation with standard cavity radius but the ridft output says(after printing the atomic coordinates and basis sets)-
"MODTRACE: no modules on stack
ERROR: isodensity COSMO not impl. for parallel calculations
ridft ended abnormally"
Even if I run the calculation on one node, it says exactly the same thing. I'm adding my control file in case anyone wants to have a look at it. Can someone shed some some light? Thanks a lot!
$cosmo
rsolv= 1.30
$cosmo_atoms
# radii in Angstrom units
c 52 \
radius= 2.0000
ru 1-51 \
radius= 2.2230
$cosmo_isodens
$cosmo_out file=out.ccf
$title
$operating system unix
$symmetry c1
$coord file=coord
$user-defined bonds file=coord
$atoms
ru 1-51 \
basis =ru ecp-28-mwb-TZVP \
ecp =ru ecp-28-mwb \
jbas =ru ecp-28-mwb-TZVP
c 52 \
basis =c TZVP \
jbas =c TZVP
$basis file=basis
$ecp file=basis
$rundimensions
dim(fock,dens)=1368156
natoms=52
nshell=570
nbf(CAO)=1652
nbf(AO)=1498
dim(trafo[SAO<-->AO/CAO])=1960
rhfshells=2
$uhfmo_alpha file=alpha
$uhfmo_beta file=beta
$uhf
$alpha shells
a 1-424 ( 1 )
$beta shells
a 1-398 ( 1 )
$scfiterlimit 6000
$thize 0.10000000E-04
$thime 5
$scfintunit
unit=30 size=0 file=twoint
$scfdiis
$drvopt
cartesian on
basis off
global off
hessian on
dipole on
nuclear polarizability
$interconversion off
qconv=1.d-7
maxiter=25
$optimize
internal off
cartesian on
global off
basis off logarithm
$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
$lock off
$dft
functional b-p
gridsize m4
$scfconv 7
$scfdamp start=0.700 step=0.050 min=0.050
$scforbitalshift closedshell=0.3 automatic! 0.3
$ricore 500
$rij
$jbas file=auxbasis
$actual step ridft
$last SCF energy change = -4885.9766
$charge from ridft
0.000 (not to be modified here)
$dipole from ridft
x 1.01636162089926 y 1.02978983035428 z -0.92401865887405 a.u.
| dipole | = 4.3636043312 debye
$orbital_max_rnorm 0.30048930118143E-03
$end
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Hello,
the isodensity cavity is not parallelized, as given in the error output. Please use the serial version of Turbomole instead:
unset PARA_ARCH
source $TURBODIR/Config_turbo_env
ridft &> ridft.out
Regards,
Uwe
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Hi Uwe
Thank you so much! Sorry for posting this late but I was badly sick the last few days. I'm still having some problem running this calculation. Now it says I have illegal combination of keywords. I tried all sorts of variations but failed. The manual says,
"If the $cosmo isodens keyword is given without suboptions, a scaled iosodensity cavity with default settings will be created". So after defining $cosmo_atoms, I added $cosmo_isodens but it doesn't work. I tried including the sub options dx=0.3 and all_dens= 0.0016, the isodensity value of carbon; but the program says
MODTRACE: no modules on stack
ERROR: illegal keyword combination: $cosmo_isorad + all_dens.
Obviously I'm using wrong keyword combinations. This is what my cosmo part of control looks like-
$cosmo
rsolv= 1.30
$cosmo_atoms
# radii in Angstrom units
c 52 \
radius= 2.0000
ru 1-51 \
radius= 2.2230
$cosmo_isodens
dx= 0.3
all_dens= 0.0016
$cosmo_out file=out.ccf
I also tried commenting out the radius of cosmo atoms and rsolv, but it doesn't work. Could you help me out? Again, thanks a lot for your time.
Saleheen
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Hello,
is that Turbomole version 6.x ? There was a bug in the routine that checked the keywords - it does not allow to use the combination of isodens and all_dens options.
You could write the density values to the $TURBODIR/parameter/radii.cosmo file (replace the -1 at Ru by 0.0016) and remove the all_dens keyword.
Or, alternatively, use Turbomole version 7.x which has this bug fixed.
By the way: If you use the isodensity based cavity you do not need the $cosmo_atoms keyword.
Regards,
Uwe
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Hi Uwe
Thank you so much! It solved the problem. Yes, I've been using 6.x version.
Thanks!
Saleheen
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Hi Uwe
I have one last question. Since we don't have any optimized isodensity values for many elements in radii.cosmo file, is there a meaningful approach to select isodensity values for transition metals?
Thanks you so much!
Saleheen
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Hello,
no, there is no black-box approach to select isodensity values. The optimized ones in the radii.cosmo file are from COSMO-RS calculations which have been fitted to experimental data. For transition metals there are not many reliable data points to fit the radii to.
I'd simply use a value for all transition metals (something between 0.001 and 0.003 as a starting point) and try to find a value which matches your needs. Once found, it is important to stick to this value in order to be able to compare total energies.
Instead of using all_dens it might be better to change the radii.cosmo file for each element individually.
Regards,
Uwe
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That helps a lot. Thank you so much!
Saleheen