Hi all,
I have been trying to find the esp charges of a modified version of an already optimized cluster. here is my input file.
title mns_charges
echo
print medium
geometry noautosym noautoz
O 0.978388 -0.649188 -4.146523
Si 0.015398 -2.043513 -4.029607
O -0.422971 -2.543995 -5.517392
Nb 2.568409 0.349046 -2.856745
O 1.945492 1.640782 -3.821197
O 1.992417 0.801159 -1.076727
O 4.434042 0.426765 -3.347543
H -0.960863 -3.323558 -5.443552
end
basis
Nb library lanl2dz_ecp
O library cc-pvdz
Si library cc-pvdz
H library cc-pvdz
end
ecp
Nb library lanl2dz_ecp
end
dft
iterations 5000
xc b3lyp
decomp
end
task esp
it does not work and can someone help me out please.
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