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Re^2: Gamess-US external basis set into FF format

Gordon
gordon.driver@abo.fi


Hi Vyacheslav,

thanks for the confirmation.  It seemed suspiciously too simple, although it appeared to work well, which is why I wanted to check it out.

Cheers,
Gordon

On Thu May 27 '10 2:58pm, Vyacheslav wrote
------------------------------------------
>Hi,
>I use the same format as you and had no any anomalies till now.
>Best regards,
>          Vyacheslav

>******************************************************
>On Wed May 26 '10 2:48pm, Gordon wrote
>--------------------------------------
>>Hello forum followers,

>>I have downloaded the 6-311++G(3df,3pd) basis set from the EMSL basis set exchange (https://bse.pnl.gov/bse/portal), using the GAMESS-US format, since there is no option for FF format.  Looking inside the downloaded file, which I have named full.lib, I notice differences between the GAMESS-US format and the FF format through comparison of the contents with the cc-pVTZ.lib file, available from the FireFly downloads section.

>>By inspection, I merely removed $DATA  ...   $END from my full.lib and renamed the element to its abbreviated form, followed by 3 spaces and the word full (i.e. HYDROGEN becomes H   full, LITHIUM becomes Li   full etc).

>>I am actually using this edited form of full.lib on a run now, but I am not sure that the successful start of a run is proof that I edited the file correctly, and that FF is using the edited full.lib correctly.  I have attached here cc-pVTZ.lib (from FF download page), the un-edited full.lib (containg 6-311++G(3df,3pd) basis set) and the edited full.lib file which I am currently using.

>>If anyone could confirm I have done this correctly I would be grateful.

>>Cheers,
>>Gordon


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