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Re: , Intermolecular effects on electron density

sanya
sanya@photonics.ru

>I have already carried out a geometry optimisation of the system at
>the HF/6-31+G(2d,p) level of theory using Gamess (freezing the
>coordinates of 3 atoms to prevent significant changes in the relative
>orientation of the two molecules).

I'd better use DFT (say, B3LYP or PBE0) for this system. Its computational cost is almost the same as HF, but the electron correlation is included in the functional and, therefore, you'll get better geometries. Alternatively, you may use MP2, but it is a bit more expensive.

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