From NWChem
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| 8:29:22 AM PDT - Tue, Jul 17th 2012 |
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Quote:Huub Jul 11th 2:21 pmHi 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
Hi Huub,
I emailed the output file to you a few days ago. I think you may have received it.
Thanks,
Yudong
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