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

Siddheshwar Chopra
sidhusai@gmail.com


Dear Sir,
One more question. As I have now succeeded in adding different basis sets to different atoms. From the EMSL website, I could get basis sets for many atoms in ONE SINGLE file (which begins and ends with $DATA and $END).. I have basis sets mentioned in it following their names.. Now see the following example on which I was working??

#libdir basis-set\631g-bas\
$SYSTEM MWORDS=100 TIMLIM=525600 FASTF=.T. KDIAG=0 $END
$GUESS GUESS=HUCKEL KDIAG=0 $END
$CONTRL RUNTYP=OPTIMIZE EXETYP=RUN COORD=UNIQUE $END
$STATPT METHOD=GDIIS OPTTOL=1E-5 NSTEP=100 $END
$STATPT PURIFY=.T. ITBMAT=100 NOREG=5 $END
$CONTRL FSTINT=.T. REORDR=.T. GENCON=.T. $END
$CONTRL D5=.T. SCFTYP=RHF DFTTYP=PBE0 MAXIT=200 $END
$CONTRL ICHARG=0 MULT=1 $END
$SCF DIRSCF=.T. DIIS=.T. NCONV=5 $END
$DATA
sample/mixed basis-set
C1
C 6.0 0.5 0.0 0.0 @C-631g.bas
C 6.0 -0.5 0.0 0.0 @C-631g.bas
H 1.0 1.0 0.0 0.0 @H-631g.bas
B 5.0 -1.0 0.0 0.0 @B-631g.bas
N 7.0 -1.0 0.0 0.0 @N-631g.bas
$END

Now I wish to ask that instead of the above commands.. Now if I have to call a single basis set file (assuming 6-31G only), then how do I achieve this? Should I save the ALL basis set file as ALLBASES.bas and then use it as below??

#libdir basis-set\ALL-bas\
$SYSTEM MWORDS=100 TIMLIM=525600 FASTF=.T. KDIAG=0 $END
$GUESS GUESS=HUCKEL KDIAG=0 $END
$CONTRL RUNTYP=OPTIMIZE EXETYP=RUN COORD=UNIQUE $END
$STATPT METHOD=GDIIS OPTTOL=1E-5 NSTEP=100 $END
$STATPT PURIFY=.T. ITBMAT=100 NOREG=5 $END
$CONTRL FSTINT=.T. REORDR=.T. GENCON=.T. $END
$CONTRL D5=.T. SCFTYP=RHF DFTTYP=PBE0 MAXIT=200 $END
$CONTRL ICHARG=0 MULT=1 $END
$SCF DIRSCF=.T. DIIS=.T. NCONV=5 $END
$DATA
sample/mixed basis-set
C1
C 6.0 0.5 0.0 0.0 @ALLBASES.bas
C 6.0 -0.5 0.0 0.0 @ALLBASES.bas
H 1.0 1.0 0.0 0.0 @ALLBASES.bas
B 5.0 -1.0 0.0 0.0 @ALLBASES.bas
N 7.0 -1.0 0.0 0.0 @ALLBASES.bas
$END

Regards,






On Wed Apr 2 '14 9:23pm, Alexei Popov wrote
-------------------------------------------
>Then you should include the following line:

>#libdir C:\FIREFLY\BASIS\6-31G\

>at the beginning of your input file

>Regards,
>Alexei
>
>
>
>On Wed Apr 2 '14 8:32pm, Siddheshwar Chopra wrote
>-------------------------------------------------
>>Dear Sir,
>>Yes I have them ready (on windows C:/FIREFLY/BASIS/6-31G/).. What should I do next??

>>Regards,
>>
>>
>>On Wed Apr 2 '14 7:02pm, Alexei Popov wrote
>>-------------------------------------------
>>>Dear Siddheshwar,

>>>have you prepared the files containing basis sets, namely C-631g.bas and H-sto3g.bas? These files should be located in the #libdir folders.

>>>Kind regards,
>>>Alexei Popov
>>>
>>>
>>>
>>>On Wed Apr 2 '14 9:28am, Siddheshwar Chopra wrote
>>>-------------------------------------------------
>>>>Dear Anyone,
>>>>Somebody please help me regarding this. I am unable to use different basis sets for different atoms.. I need to use STO-G for Hydrogens, 631-G for Carbon atoms an say a different one for a metal atom too. Please someone send me a sample input file..

>>>>Regards,

>>>>On Sun Mar 30 '14 5:46pm, Siddheshwar Chopra wrote
>>>>--------------------------------------------------
>>>>>Dear Alex,
>>>>>Thats true. I found the INPUT file in D:\FIREFLY\. But it is a replica of the test.inp file. My question still remains the same, how do I add my own basis sets for different atoms? How to I use .bas files into the program? And what about the GBASIS because it would contain only one basis set? I need to use STO-G for Hydrogens, 631-G for Carbon atoms an say a different one for a metal atom too. Please send me a sample input file..

>>>>>Regards,
>>>>>
>>>>>
>>>>>
>>>>>On Sat Mar 29 '14 11:18pm, Alex Granovsky wrote
>>>>>-----------------------------------------------
>>>>>>Dear Siddheshwar,

>>>>>>I'm assuming D:\FIREFLY\INPUTS\UV\test.inp exists, D:\FIREFLY exists and contains Firefly's binaries and that D:\FIREFLY\INPUTS\UV\output\ folder exists prior to Firefly's execution.

>>>>>>Note "< pre >" and "< /pre >" are just html tags used to
>>>>>>designate a preformatted section of text. If you look on my original
>>>>>>post in browser, there is no any explicit "< pre >" tags.
>>>>>>It seems you have copied a portion of html code "as is" while it was
>>>>>>not intended for that. �

>>>>>>So naturally only the second run works for you. The file "input"
>>>>>>can be found in the Firefly's working directory i.e. in D:\FIREFLY\

>>>>>>Kind regards,
>>>>>>Alex Granovsky

>>>>>>


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