Hi , I have been trying to find the ESP charges of NbO3SiO2- molecule but it fails to converge all the time. Can someone help me with this problem? Here is my input file.
kind regards,
Sahan
title cluster1_dft_opt
echo
print medium
geometry noautosym noautoz
Nb 0.000000 0.000000 0.000000
O 0.000000 0.000000 1.820000
O 1.576166 0.000000 -0.910000
O -1.818653 0.000000 -1.050000
Si -3.179196 0.000000 0.113196
O -4.725403 0.000000 -0.433471
O -3.355789 -1.342500 1.283926
end
basis
Nb library lanl2dz_ecp
O library 6-31+G*
Si library 6-31+G*
end
ecp
Nb library lanl2dz_ecp
end
charge -1
dft
iterations 200
xc b3lyp
decomp
end
task dft optimize
task esp
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