Hi everyone,
I am obtaining negative charges for hydrogen in hydrocarbons. I am using HF/6-31g level of theory and RESP calculation. I am new to NWchem and do not know what to observe to find the problem.
Here is my input
geometry units an
C 1.086 0.186 -0.990
C -0.392 0.220 -1.412
C -1.283 0.696 -0.253
C -1.086 -0.186 0.990
C 0.392 -0.220 1.412
C 1.283 -0.696 0.253
H 1.434 1.224 -0.769
H 1.714 -0.196 -1.832
H -0.711 -0.801 -1.731
H -0.521 0.893 -2.295
H -1.032 1.755 -0.002
H -2.356 0.681 -0.566
H -1.714 0.196 1.832
H -1.434 -1.224 0.769
H 0.711 0.801 1.731
H 0.521 -0.893 2.295
H 1.032 -1.755 0.002
H 2.356 -0.681 0.566
end
basis
* library 6-31g
end
scf
print none
uhf; singlet
end
driver
print low
maxiter 15
end
task scf optimize
esp
restrain hyperbolic
end
task esp
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