Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



Re^7: How to assign different Basis sets to different atoms?

Siddheshwar Chopra
sidhusai@gmail.com


Dear Alex,
I read the manual pages as suggested by you. But I found it a bit complicated way to add different basis sets in this way. However there is another procedure mentioned in the manual in page 35, which uses the #libdir addition.
Following the same I have added the following commands to i/p file:

#libdir D:\FIREFLY\INPUTS\NEW\basis-set\631g-bas\
#libdir D:\FIREFLY\INPUTS\NEW\basis-set\sto3g-bas\
$CONTRL D5=.T. SCFTYP=RHF DFTTYP=PBE0 MAXIT=200 $END
$CONTRL ICHARG=0 MULT=1 $END
$SCF DIRSCF=.T. DIIS=.T. NCONV=5 $END
$BASIS EXTFIL=.T. $END
$DATA
inputfile
C1
Si  14.0   0.5 0.0 0.0 @C-631g.bas
Si  14.0  -0.5 0.0 0.0 @C-631g.bas
H   1.0    1.0 0.0 0.0 @H-sto3g.bas
H   1.0   -1.0 0.0 0.0 @H-sto3g.bas
$END

I am running this i/p file on Windows. I have the external basis set files in the folders 631b-bas and sto3g-bas. But I am getting the following error:
                                 

THE POINT GROUP OF THE MOLECULE IS C1      
THE ORDER OF THE PRINCIPAL AXIS IS     0
**** ERROR READING VARIABLE SCFAC    CHECK COLUMN 22
C  6.0  -0.5 0.0 0.0 @D:\FIREFLY\INPUTS\NEW\basis-set\sto3g-bas\C-631g.bas      
....V....1....V....2....V....3....V....4....V....5....V....6....V....7....V....8

ADDRESS 0x0058EB17 HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)

Please suggest me the correct way to run my i/p file.

Regards,



On Thu Feb 20 '14 8:19pm, Alex Granovsky wrote
----------------------------------------------
>Dear Siddheshwar,

>this procedure is described in the current manual, see pages 68-71
>for details (sections "Using an external basis set file" and
>"Specifying a basis set in $DATA").

>Kind regards,
>Alex Granovsky

>On Thu Feb 13 '14 12:52pm, Siddheshwar Chopra wrote
>---------------------------------------------------
>>Dear Sir,
>>I understood this procedure, except what is meant by the following:

>> N31 6
>> D   1
>> 1   0.8 1

>>In the same example, could you replace the "H" atoms with a Gold atom and send me back the new input file? What inbuilt basis set would be good for adding metals? I donot want to use external basis set. Of course the inbuilt one should provide necessary accuracy. How do I mention 6-31G (d,p) in the same format?

>>Regards,
>>
>>
>>On Wed Jan 22 '14 1:44pm, Alex Granovsky wrote
>>----------------------------------------------
>>>Hello,

>>>below please find a sample input file:

>>>

-----------------------------------------
 $DATA
 C6H6
Dnh       6

CARBON      6.0     -1.209256337        -0.698164472         0.000000000
 N31 6
 D   1
 1   0.8 1

HYDROGEN    1.0     -2.150060743        -1.241338149         0.000000000
 N31 6

 $END
-----------------------------------------

>>>Kind regards,
>>>Alex Granovsky
>>>
>>>
>>>On Mon Jan 20 '14 10:18am, Siddheshwar Chopra wrote
>>>---------------------------------------------------
>>>>Dear Sir,
>>>>Somebody please help me and provide me a sample file using which I can Specify different basis set to different atoms. I have earlier successfully called external basis set, but I fail to understand this concept.

>>>>Regards,
>>>>
>>>>
>>>>On Mon Jan 13 '14 12:16pm, Siddheshwar Chopra wrote
>>>>---------------------------------------------------
>>>>>Respected Alexei Popov,
>>>>>Thank you for the valuable suggestion shared. I would be grateful if you could provide me a sample input file.. Say for a graphene sheet terminated with hydrogens..

>>>>>Regards,
>>>>>
>>>>>
>>>>>On Sat Jan 4 '14 5:04pm, Alexei Popov wrote
>>>>>-------------------------------------------
>>>>>>Hello,

>>>>>>you should directly specify basis sets in $data group on per atom basis.

>>>>>>regards,
>>>>>>Alexei

>>>>>>On Fri Jan 3 '14 12:44pm, Siddheshwar Chopra wrote
>>>>>>--------------------------------------------------
>>>>>>>Dear Sir,
>>>>>>>I am working on Graphene. I want to replace C atoms by heavier atoms. I want to use specific basis set for specific atoms. Please tell me how to do it and I would be grateful if you send me a sample input file for the same. I wish to run HESSIAN jobs.

>>>>>>>Regards,


[ Previous ] [ Next ] [ Index ]           Thu Mar 27 '14 8:58am
[ Reply ] [ Edit ] [ Delete ]           This message read 507 times