Siddheshwar Chopra
sidhusai@gmail.com
D:
cd D:\FIREFLY\
del oldpunch.dat
rename punch oldpunch.dat
Firefly801.exe -i D:\FIREFLY\INPUTS\UV\test.inp -o D:\FIREFLY\INPUTS\UV\output\test.out
But program didn't run at all. Also when I removed
and, the program ran but did not make any "input" file. Please pardon me as I am not very familiar with preprocessor concept. Even when I am running Firefly under Linux cluster using the above commands, I am getting "Unable to open Input file" error.
Regards,
On Sat Mar 29 '14 7:46pm, Alex Granovsky wrote
----------------------------------------------
>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,