bug on geometry adjust: cannot set symmetry or disable autorecognition


Clicked A Few Times
The input attached in the bottom should illustrate the point. In the output, sometimes the geometry is recognized as cs, sometimes as c1; also noautosym does not work better.

Fulvio





charge 0

geometry noautosym
N  -0.000000 0.000000 -0.270000
H -0.000000 1.018000 0.090000
H 0.882000 -0.509000 0.090000
H -0.882000 -0.509000 0.090000
zcoord
 torsion 2 1 3 4 diedro
end
end

basis "ao basis" spherical
* library 6-31G 
end
scf
Singlet
end

task SCF optimize

geometry adjust
 symmetry c1
zcoord
torsion 2 1 3 4 145 diedro constant
end
end

task SCF optimize

geometry adjust
 symmetry c1
zcoord
torsion 2 1 3 4 150 diedro constant
end
end

task scf optimize

geometry adjust
 symmetry c1
zcoord
torsion 2 1 3 4 155 diedro constant
end
end

task scf optimize

geometry adjust
 symmetry c1
zcoord
torsion 2 1 3 4 160 diedro constant
end
end

task scf optimize


Forum >> NWChem's corner >> Running NWChem