Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



Re^4: How to assign different Basis sets to different atoms?

Alex Granovsky
gran@classic.chem.msu.su


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,


[ Previous ] [ Next ] [ Index ]           Wed Jan 22 '14 1:44pm
[ Reply ] [ Edit ] [ Delete ]           This message read 547 times