Convergence criteria for geometry optimization with B3LYP

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Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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6:34:13 PM PST - Sun, Nov 21st 2010
Hi Ram, How different is your converged geometry ? I don't use G09 so I cannot suggest an equivalent setting. If you don't wish to post your geometry or input, then just send me your input file and output so that I can take a closer look. My email and webpage information are listed in the Developers page. Best, -Niri

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