| 9:05:19 AM PDT - Wed, Jul 31st 2013 |
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Hi Ivo,
First of all, are you using NWChem-6.3? The previous versions of NWChem used numerical differentiation for the COSMO gradients and there were a couple of other funky things going on as well that caused geometry optimizations to experience problems. So I would expect you to have problems if you are using an old version of NWChem.
If you are having problems with NWChem-6.3 then I would like to have a look at what is going on. In case could you provide your input file, please?
Thanks,
Huub
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