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Re^6: Are there any Specific basis sets for ions?

Siddheshwar Chopra
sidhusai@gmail.com


Dear Sir,
You have been patiently handling my questions, even as they sounded too naive. Your observation "In paper you sent, authors didn't say they fixed charge on Li. They just said benzene molecule(s) and lithium cation were taken and optimized. " makes sense to me now.
Actually i was looking for "optimization completed" string, but the actual string was "equilibrium geometry located". Now I get it. Thanks so much sir.
I would be grateful if u could send me some most commonly searched strings in Firefly output.

Regards,


On Fri Dec 7 '12 6:19pm, Solntsev Pasha wrote
---------------------------------------------
>Dear Siddheshwar.

>On Fri Dec 7 '12 6:38am, Siddheshwar Chopra wrote
>-------------------------------------------------
>>Thank you sir. The symmetry used by you is C6, whereas I have used C1. Regarding my another doubt of SPECIFIC ATOM CHARGE..I have read in a paper where it was mentioned--- Benzene-Li+ and not [Benzene-Li]+.

>What is a difference? In paper you sent, authors didn't say they fixed charge on Li. They just said benzene molecule(s) and lithium cation were taken and optimized.

>>Sir could you have a look at the Benzene.inp and Benzene.out I have supplied here, which is not optimizing at all.

>How do you now?
>      ***** EQUILIBRIUM GEOMETRY LOCATED *****
>EXECUTION OF FIREFLY TERMINATED NORMALLY

>tell me everything is ok.

>>I dont know why. The same Benzene is optimizing well in Gaussian03, with Lan2LDZ basis and minimum energy comes around -232 Hartrees. But here it says "Optimization not completed".

>Where did you fin this string?
>
>
>Please help.

>I wish, but i don't see any problem so far.
>
>
>Pavel.
>
>
>>On Thu Dec 6 '12 6:50pm, Solntsev Pasha wrote
>>---------------------------------------------
>>>Dear Siddheshwar.

>>>Please find in the attachment simple input file for [Li(C6H6)2]+. Symmetry restricted to be C6. Please, adjust all parameters according to you task. If you need to use basis set, which is not available in Firefly, you can download it from https://bse.pnl.gov/bse/portal (GAMESS-US).

>>>BTW, as far as i know, you can't fix charge on particular atom. You specify charge for overall system for geometry optimization.

>>>Pavel.
>>>
>>>
>>>On Thu Dec 6 '12 4:48pm, Siddheshwar Chopra wrote
>>>-------------------------------------------------
>>>>Thank you Sanya for the information. Actually i dont know how to add charge to specific atoms in a complicated molecule..say for example lithium ion in between a benzene molecule.. i have the cartesian coordinates for benzene..could u please send me an input file with a lithium ion between a benzene??
>>>>One more question Sanya... can i use basis set "LAN2LDZ" fin firefly...because i dont see it included in any software, mask, avogadro etc??? I optimized a benzene using gaussian03...but i am unable to optimize it in firefly...i dont know why...i did many changes but not successful.please help...
>>>>
>>>>
>>>>On Thu Dec 6 '12 3:09pm, sanya wrote
>>>>------------------------------------
>>>>>All standard basis sets (including built-in ones) contain basis functions for lithium. It makes no matter whether it is ion or neutral atom, the basis set is the same. Just set proper nonzero ICHARG for ionic species and be careful to match charge and multiplicity.

>>>>>On Thu Dec 6 '12 1:10pm, Siddheshwar Chopra wrote
>>>>>-------------------------------------------------
>>>>>>Dear Sir, I know this question is not directly related to Firefly, but as I am using Lithium ions for study, I was curious to know if there are specific basis sets in MASK or AVOGADRO which must be used to study Lithium ion containing molecules? Also could you tell me how to change the CHARGES of specific atoms only?


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