| 1:28:21 PM PDT - Tue, Jul 17th 2012 |
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Huub is in Europe right now, he should get back to you early next week.
Bert
Quote:Ysun Jul 17th 3:29 pmQuote: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 |