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Re^3: Different basis sets with polarization functions for different atoms

Dominic P. Guaņa
organicchemistry_01@yahoo.com.ph

There's no need for you to add $BASIS group and basis file since you have your basis set in atoms for input file, just place your desired basis set for each atom.

On Fri Nov 6 '09 8:50am, Dmitry Ryndyk wrote
--------------------------------------------
>Thank you!

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

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