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