Hi, everyone,
I am a new user of nwchem. I perform the plot of molecular orbital. But I found that the plot of HOMO is different that obtained by gaussion 03. I feel the result of nwchem maybe wrong! Maybe the parameter have some errors.
How do I exactly set the value of LIMITXYZ?
.nw file:
restart btb
memory 20000 mb
SCRATCH_DIR ./tmp
PERMANENT_DIR ./tmp
dplot
TITLE orbit_114
vectors btb.movecs
LimitXYZ
-12.0 12.0 100
-12.0 12.0 100
-12.0 12.0 100
spin total
gaussian
orbitals view; 1; 114
output orbit_114.cub
end
task dplot
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