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Re^4: Are there any Specific basis sets for ions?

Siddheshwar Chopra

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]+. Sir could you have a look at the Benzene.inp and Benzene.out I have supplied here, which is not optimizing at all. 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". Please help.

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 (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.

>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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[ Benzene.out ]

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