PC GAMESS/Firefly-related discussion club

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Dmitry Ryndyk
dmitry.ryndyk@mail.ru

The suggestion is really good. First, I simply inserted new basis sets from punch into input file, it works perfect. What should be the name of the basis file?

On Thu Nov 5 '09 9:40pm, Dominic P. Guaņa wrote
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>It is possible.

>$BASIS EXTFIL=.T. $END

>This will set Firefly to look for an external file containing the basis set.

>$BASIS EXTFIL=.T. GBASIS=/basis name/ $END

>THis will set Firefly to look for those atoms having a basis set called /basis name/.

>Ex.
>OXYGEN /basis name/
> here will be the basis se
>HYDROGEN /basis name/

>...you could get this from the puch file of Firefly.

>and last lastly please set the Firefly to look for a locatioin having the basis set file

>- b location

>before runing Firefly

>please see the Tutorials.
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>On Thu Nov 5 '09 5:05pm, Dmitry Ryndyk wrote
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>>Is it possible to set different basis sets with polarization and diffusive functions for different atoms?