Re: CCL:Partial Optimization
Hi,
Maby the ONIOM model by Keiji Morokuma would be worth a look.
:-)
/Harald
On Tue, 9 Jun 1998, Yubo Fan wrote:
>
>
> Hi, everyone:
>
> I am doing the geometry optimization of some rather big molecules. Can I
> split these molecules into some small pieces and optimize them
> seperately? For example, methyl(4-nitrophenyl)octadecylamine
> (C18H37N(CH3)C4H4NO2, MNPOA), I want to optimize the geometry of
> ethylmethyl(4-nitrophenyl)amine (EMNPA) by B3LYP/6-31G*, then change
> ethyl into octadecyl. Are there some methods in G94W to fix all bond
> lengths, bond angles and dihedral angles in EMNPA but the ethyl, and
> change the ethyl into octadecyl? Then do the geometry optimization of
> NMPOA by PM3 or other semi-empirical methods.
>
> With best regards
>
> Yubo Fan
>
>
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