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Re: HOW TO ADD AN ELECTRON TO A SHEET...AND STUDY ITS INTERACTION WITH A FOREIGN MOLECULE..??

Alex Granovsky
gran@classic.chem.msu.su


Dear Siddheshwar,

what you need is the broken symmetry solution of UHF/UKS equations.

You need to prepare an appropriate starting guess to this solution
and then if you are lucky you will be able to converge SCF.

You first need to visualize and examine MOs of neutral system and
then most likely to reorder them to put an extra electron on
the appropriate orbital. For orbital reordering instructions,
see the description of norder and iorder variables of the
$guess group. (Note, the order of orbitals defines their
staring populations i.e. alpha and beta orbitals are populated
in the order they are generated by the guess procedure so the
need in orbital reordering).

Kind regards,
Alex Granovsky


On Thu Jul 18 '13 2:56pm, Siddheshwar Chopra wrote
--------------------------------------------------
>Dear Sir,
>I wish to know how to add different electronic charges to a system (say a sheet), and then study its interaction with any foreign molecule? More precisely, I have a optimized carbon sheet and I want to charge it. After charging and optimizing it, I want to bring a molecule (neutral) closer to it and study this optimized system ( charged sheet + molecule). please tell me how to go about adding charge to ONLY the sheet (and not the molecule). What I know is that I can add a charge to the complete system (sheet +molecule)...But am unaware how to add charge to ONLY the optimized sheet.
>
>
>Regards,


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