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Re^8: How to assign different Basis sets to different atoms?

Alex Granovsky
gran@classic.chem.msu.su


Dear Siddheshwar,

To substitute basis sets that way you need to pass your input file
through Firefly's preprocessor.  This should be done using -i command
line option. Rename your original input to say test.inp first and
then run Firefly as follows:

firefly801 -i test.inp -o test.out

This will create a temporary file called "input" which is  
a preprocessed copy of test.inp, and will start computations
using this new input file.  

Hope this helps.

Kind regards,
Alex Granovsky


On Thu Mar 27 '14 8:58am, Siddheshwar Chopra wrote
--------------------------------------------------
>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,


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