Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly

Re^3: MG3S basis set

Jim Kress
jimkress_35@kressworks.com

You had the ECP setup wrong.  Attached is the corrected input file, a EXETYP=CHECK run and the start of an EXETYP=RUN output file.

Jim

On Sat Oct 9 '10 1:16am, Masoud Nahali wrote
--------------------------------------------
>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 ! :

>          --------------
>          ECP POTENTIALS
>          --------------
> **** ERROR READING VARIABLE IZCORE   CHECK COLUMN 16
>   5      ----- f potential     -----                                            
> ....V....1....V....2....V....3....V....4....V....5....V....6....V....7....V....8

>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.

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

>>>The MG3S basis sets which are in "http://comp.chem.umn.edu/basissets/basis.cgi" 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
>>>

This message contains the 21 kb attachment
[ Pd2Pt-H2O2.zip ] corrected file

[ This message was edited on Sun Oct 10 '10 at 9:37pm by the author ]

[ Previous ] [ Next ] [ Index ]           Sun Oct 10 '10 9:37pm
[ Reply ] [ Edit ] [ Delete ]           This message read 724 times