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Re: pcm solvnt with water

Alex Granovsky
gran@classic.chem.msu.su


Hi,

you need to provide VdW radius for Li or Li+ ion.

E.g.:

$pcmrad RVDW(3)=value $end

Here, 3 is the atomic number of Li.

Alternatively, one may use $pcmcav rin()= $end input. The latter way is rather well described in the manual, which is definitely your best friend.

Regards,
Alex Granovsky


On Mon Nov 15 '10 12:24pm, Mahesh Bhatt wrote
---------------------------------------------
>Hi all,
>I want to calculate aqueous solution of ethylene carbonate and Li-ethylene carbonate complexes using water as solvent, but after optimization, when I tried to calculate HESSIAN, immediately I got the following message:
> **** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
>I dont know how to set the radius of H2O in input file. Please give me hint earlier.
>Regards
>Mahesh Bhatt


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