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Re: Problem with el. field calculation in $pcm group

Alex Granovsky
gran@classic.chem.msu.su


Hi,

AXYZ,BXYZ, and CXYZ are arrays, so you have to input them as arrays, e.g.:

 $pcm 
     solvnt=water 
     ifield=2 
     axyz(1)=1.0,2.0,3.0
     bxyz(1)=2.0,2.0,3.0
     cxyz(1)=2.0,4.0,-1.0
 $end

regards,
Alex Granovsky

On Thu Jul 15 '10 4:53pm, Siarhei wrote
---------------------------------------
>I run calculation with

>$pcm solvnt=water ifield=2 $end

>to calcualte electric field on a planar grid,
>but I have no idea how to define grid correctly.

>From manual "If IFIELD=2, the following data must be input:
>AXYZ,BXYZ,CXYZ = each defines three components of the
>vertices of the plane where the reaction
>field is to be computed (in Angstroms)
>A ===> higher left corner of the grid
>B ===> lower left corner of the grid
>C ===> higher right corner of the grid"

>It is clear, that each of (AXYZ,BXYZ,CXYZ) must contain
>three variables (x,y,z).
>How can I input this data (AXYZ,BXYZ,CXYZ) correctly?
>In what format?
>Help me, please. Has anybody deal with it?


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