Siddheshwar Chopra
sidhusai@gmail.com
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,