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Re: help for charge calculations

Alex Granovsky

Dear JJS,

I'm sorry for some delay with my reply.

You can use the externally stored basis set:

 $basis extfil=.t. gbasis=name $basis

In particular, files with definitions of cc-pVXZ besis sets are available in the "Downloads" section.


On Tue May 26 '09 10:41am, jaber jahannbin Sardroodi wrote
>Dear Alex,
>What can I do for calculation of atom centered charges of B3LYP optimized carbon monoxide by B3LYP/cc-pVDZ method in firefly? Optimization and single point energy calculation of CO using Dunning cc-PVDZ basis set in firefly ( by inserting $BASIS GBASIS=CCD $END in input file) gives the following error:
>Illegal basis function TYPE=CCD IGAUSS=0.
>please help me for solving this problem!
>thank you in advance,

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