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Huub Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Regular
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| 2:21:36 PM PDT - Wed, Jul 11th 2012 |
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Hi Yudong,
I have tried your input on my Redhat Linux box. I got the geometry optimization to converge in 5 steps to -112.58608241 Hartree without changing your input at all. I managed to get the same answer using both nwchem-6.0 and nwchem-6.1.1. So it seems that I cannot reproduce the problems you are seeing. Could you send me your output (hubertus dot vandam at pnnl dot gov), please? Maybe I can spot something.
Huub
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