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Re^6: How to assign different Basis sets to different atoms?

Alex Granovsky
gran@classic.chem.msu.su


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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