Constraints with GEO_OPT do not work (FIST calculation)

jjf_... at yahoo.com.cn jjf_... at yahoo.com.cn
Thu Oct 18 06:27:16 CEST 2012


Hi Gabriele Tocci, Can you post the corrected input file here? I also want 
to do the same thing.

Jianfeng


在 2011年6月30日星期四UTC+8上午1时35分59秒,Gabriele Tocci写道:
>
> Dear Matt, 
>
> I think the quick workaround works just fine for what I have to do. 
> Following your suggestion I renamed the bottom layer ions (i.e. Zn-> 
> Znf and O-> Of)  and specified the same KIND as the oxygen and the 
> zinc atoms. Then of course I added add the CHARGE and the WILLIAMS 
> sections to the newly specified (fixed) ions. This solved the problem. 
> Thank you very much for your help. 
>
> Cheers, 
> Gabriele

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