From NWChem
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Posts 11
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| 9:27:55 AM PST - Fri, Feb 10th 2012 |
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Hi,
I do not converge COSMO calculation. Could you be so kind to help me?
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 cartesian
* library aug-cc-pvdz
end
dft
CONVERGENCE density 1e-6
xc pbe0
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
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