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Re^2: MG3S basis set

Masoud Nahali

Dear Professor Alex Granovsky

When I run a Pd2Pt cluster with using Lanl2DZ(f) basis sets and its ECPs , the job completes successfully; but after adding a H2O2 molecule to the previous file along with using MG3S basis sets for O and H surprisingly I get an error which is related to ECP ! :

  5      ----- f potential     -----                                            

Attached please find the two jobs :

Pd2Pt.inp  (Pd2Pt cluster, Lanl2DZ(f) basis sets and ECPs)
Pd2Pt-H2O2.inp (Pd2Pt cluster and a H2O2 molecule, Lanl2DZ(f) basis sets and its ECPs for transition metals and MG3S basis sets for H and O.  

On Fri Oct 8 '10 11:45am, Alex Granovsky wrote
>Dear Masoud,

>the format of the basis set is compatible with Firefly,
>however, if you want to create custom basis set file,
>you need to reformat it a bit. See e.g., the definitions of
>cc-pvxz external basis sets (available at the Downloads section).

>Alternatively, you can provide this basis set directly in the input file,
>see the attached example.

>Alex Granovsky
>On Thu Oct 7 '10 4:42am, Masoud Nahali wrote
>>Dear Firefly users

>>The MG3S basis sets which are in "" can not be read and used by Firefly. There is a GAMESS or GAMESSPLUS format in this site. Is the format wrong ? I check the MG3S basis set for oxygen and hydrogen and they do not work. Your help is appreciated in advance. Many Thanks

>>Masoud Nahali
>>PhD Student of Physical Chemistry
>>Sharif University of Technology

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