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Re^3: Problem with el. field calculation in $pcm group

Alex Granovsky
gran@classic.chem.msu.su


Hi,

you need also provide reasonable NAB and NAC values,
and set iprint to be non-zero:

 $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
     nab=3 
     nac=3   
     iprint=1      
 $end

Hope this helps.

regards,
Alex Granovsky



On Wed Jul 21 '10 4:49pm, Siarhei wrote
---------------------------------------
>On Fri Jul 16 '10 12:18pm, Alex Granovsky wrote
>-----------------------------------------------
>>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?

>I'm sory to bother you once again, but when I've inputed this
>variables as arrays no information about electric field
>is printed in output.
>Could you give an example that works? I've spend a lot
>of time trying to get a result.


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