Firefly and PC GAMESS-related discussion club

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Vyacheslav
kreme_vg@chemy.kolasc.net.ru

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On Wed May 26 '10 2:48pm, Gordon wrote
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>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