charged clusters..!!!

Queries about input and output files, running specific calculations, etc.


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sujathad
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charged clusters..!!!

#1 Post by sujathad » Wed Jul 20, 2005 6:07 am

hi all..

how do i introduce charge on clusters (homogeneous charge distribution) ?

thanx in advance..
sujatha
Last edited by sujathad on Wed Jul 20, 2005 6:07 am, edited 1 time in total.

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charged clusters..!!!

#2 Post by admin » Wed Jul 20, 2005 7:51 am

set NELECT to the number of valence electrons of the ionic species.
Last edited by admin on Wed Jul 20, 2005 7:51 am, edited 1 time in total.

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rajeshc
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charged clusters..!!!

#3 Post by rajeshc » Fri Jul 22, 2005 7:10 am

hi thanx..
i find a lot of trouble with the cell length..
is it it a true problem.. that i should increase the cell length a lot..?
sujatha
Last edited by rajeshc on Fri Jul 22, 2005 7:10 am, edited 1 time in total.

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charged clusters..!!!

#4 Post by admin » Fri Jul 22, 2005 1:50 pm

this depends on the cluster size. Usually, the box should be at least 15x15x15AA
Last edited by admin on Fri Jul 22, 2005 1:50 pm, edited 1 time in total.

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