COSMO convergence


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The following input deck will converge without any problems, using an SCF as a starting guess for the DFT, and setting "tolerances tight" to avoid more loose integral and matrix element calculations during the early iterations of DFT.

Bert




start nw
memory stack 600 mb heap 100 mb global 800 mb
charge 0

geometry
C    -0.60565725 1.25747713 0 
C -1.39183577 0.104224 0
C -0.78617852 -1.15325313 0
C 0.60565725 -1.25747713 0
C 1.39183577 -0.104224 0
C 0.78617852 1.15325313 0
H -1.0766783 2.23541955 0
H -2.47426927 0.18527902 0
H -1.39759097 -2.05014053 0
H 1.0766783 -2.23541955 0
H 2.47426927 -0.18527902 0
H 1.39759097 2.05014053 0
end

basis spherical
* library aug-cc-pvdz
end

scf
vectors output nw.movecs
end

task scf

dft
tolerances tight
CONVERGENCE density 1e-6
xc pbe0
vectors input nw.movecs
end

cosmo
dielec 78.4
end

esp
recalculate 
probe 0.07
range 0.3
factor 1
spacing 0.02
end

property
dipole 
quadrupole
end

task DFT property
task esp


Quote:P99 Feb 13th 6:22 am
Unfortunately, neither an increase the number of iterations (up 500) nor a spherical basis are not help.