You are missing two essential ingredients in your input file to get the proper DFT atomic solution
1) You need to try to mimic the spherical symmetry (e.g. using the Oh point group as in the input below)
2) You need fractional occupation in place (e.g. using the smear keyword as in the input below)
echo
start cluster
geometry
C 0 0 0
symmetry oh
end
basis "ao basis" cartesian
C library 6-311G** file /usr/local/NWChem/data/libraries/
end
dft
iterations 1000
direct
mult 1
XC xpbe96 cpbe96
smear 1d-7
end
cosmo
dielec 80.4
solvent water
do_cosmo_smd true
end
set cosmo:map cosmo-bondi.par
task dft
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