Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly


Re^2: MG3S basis set

Masoud Nahali
masoudnahali@gmail.com


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 4 kb attachment
[ Input Files.zip ]


[ Previous ] [ Next ] [ Index ]           Sat Oct 9 '10 1:16am
[ Reply ] [ Edit ] [ Delete ]           This message read 753 times