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Re^9: How to assign different Basis sets to different atoms?

Siddheshwar Chopra
sidhusai@gmail.com


Dear Alex,
I ran the following command (using a bat file) as suggested by you::

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,


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