Hello,
I am new to NWChem. I am trying to perform a dft geometry optimization of a hydronium ion, but as the calculation runs the geometry of the ion is flattened into a single plane (trigonal planar geometry), and the H-O-H bond angles approach 120 degrees, which is incorrect. The calculation eventually fails with the error driver_energy_step: energy failed. I appreciate any insight as to why this is happening!
My input file is:
start rx7a
title "H3O b3lyp"
geometry
O -0.000033000 -0.000016000 -0.068670000
H 0.253192000 0.912838000 0.183085000
H 0.664206000 -0.675503000 0.183103000
H -0.917134000 -0.237207000 0.183171000
end
basis
H library 6-31g
O library 6-31g
end
charge 1
dft
xc b3lyp
end
task dft optimize
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