Siddheshwar Chopra
sidhusai@gmail.com
#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,