TURBOMOLE Users Forum
TURBOMOLE Modules => Ridft, Rdgrad, Dscf, Grad => Topic started by: jenniferbjorklund on June 08, 2018, 08:25:00 PM
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Hi all,
I'm trying to calculate the adsorption energy of a copper(II) ion interacting with an organic complex. Traditionally I've done this in other programs using a Hess's Law approach (energy of products less energy of reactants). I'm having some trouble obtaining the energy for the single atom ion itself as one of my reactants. My method includes DFT/B3-LYP/COSMO.
This is a copy of my control file:
$cosmo
epsilon= 78.540
rsolv= 1.30
$cosmo_atoms
# radii in Angstrom units
cu 1 \
radius= 2.2230
$cosmo_out file=out.ccf
$title
$operating system unix
$symmetry oh
$user-defined bonds file=coord
$coord file=coord
$optimize
internal off
redundant off
cartesian off
global off
basis off
$atoms
cu 1 \
basis =cu def-SV(P)
$basis file=basis
$rundimensions
dim(fock,dens)=390
natoms=1
nshell=10
nbf(CAO)=26
dim(trafo[SAO<-->AO/CAO])=30
rhfshells=2
nbf(AO)=24
$scfmo file=mos
$closed shells
a1g 1-4 ( 2 )
t1u 1-2 ( 2 )
$open shells type=1
eg 1 ( 7/5 )
t2g 1 ( 7/5 )
$roothaan 1
a = 20/21 b = 20/21
$scfiterlimit 30
$thize 0.10000000E-04
$thime 5
$scfdump
$scfintunit
unit=30 size=0 file=twoint
$scfdiis
$maxcor 500 MiB per_core
$drvopt
cartesian off
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
$dft
functional b3-lyp
gridsize m3
$scfconv 6
$scfdamp start=0.700 step=0.050 min=0.050
$scforbitalshift closedshell=.05
$last step define
$end
The calculation crashes after COSMO is switched on; there were no other errors or warnings in the out files besides the one below when the calculation fails.
Error message:
Surface grid was constructed by projection of gridpoints of symmetry distict atoms.
This may lead to differences compared to C1 results.
========================
internal module stack:
------------------------
dscf
========================
>>>open shell dft only unrestricted<<<
dscf ended abnormally
Any tips or advice on how to properly set this calculation up and get it running correctly would be greatly appreciated!
Jennifer
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Hi,
When you are generating the EHT guess for the Cu2+ ion, define asks you the following question:
DO YOU WANT THE DEFAULT OCCUPATION ASSIGNMENT FOR ATOMS ?
INFO=i ; DEFAULT(n)
Here you should answer "n" (the default), which will generate unrestricted KS orbitals. If you enter "y", define will generate restricted-open orbitals, which are not compatible with DFT. This is most likely the reason your calculation crashed.
Best,
Antti