| 4:28:53 PM PST - Fri, Nov 19th 2010 |
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Dear all,
I have optimized geometry at B3LYP/6-31++G(d,p) using G09. I used default optimization criteria ( Max Force = 0.00045, RMS Force = 0.0003, Max Displacement = 0.0018 and RMS Displacement = 0.0012). When I compare this geometry with (default) optimized geometry given by NWChem, the structure turned out to be different.
I used the following input setting for NWChem optimization:
......
geometry
end
basis
end
DFT
GRID FINE (I tried with medium grid too)
XC B3LYP
ITERATIONS 100
END
task DFT optimize
Since I am new to NWChem I could not understand the convergence criteria for NWChem which is eqivalent to the G09 default convergence as listed above. Can you please suggest me the input setting in order to have equivalent convergence criteria to that of gaussian?
Thank you very much in advance for your valuable suggestion
ram
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