Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

Alex Granovsky
gran@classic.chem.msu.su

see the following thread

"http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C3d4c0ee19RnE-7071-738-00.htm"

for explanation

Regards,
Alex Granovsky

On Tue Oct 12 '10 7:30am, Masoud Nahali wrote
---------------------------------------------
>Dear Jim

>Many thanks for your kind attention and helpful comments. As I understand you have included the palladium ECP once and for the next palladium atom you have written PD-ECP instead of including the details of ECP. In Pd2Pt.inp file (which was terminated successfully) I had included the ECP of both palladium atoms without using PD-ECP but I did not get the error. Why had I gotten the error for Pd2Pt-H2O2.inp and not for Pd2Pt.inp?      

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

>On Sun Oct 10 '10 9:37pm, Jim Kress wrote
>-----------------------------------------
>>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
>>>>>