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constrain_dft [2012/11/15 15:28]
vlada
constrain_dft [2012/11/15 15:56] (current)
vlada
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</code> </code>
-To move electron from one orbital to another we need to create cDFT.optional input file in a directory. The first line means how many electrons is in the system. The first position of the second line means number of orbital where we want to create a hole. The second position determines occupancy of the hole (between 0-1). In this case there is missing one electron in HOMO orbital. The third line first position tells where is placed excited electron, the second position means how much electron you excite.  Fig.1 +To move electron from one orbital to another we need to create cDFT.optional input file in a directory. The first line means number of orbital where we want to create a state hole. The second line determines number of orbital ehwrw we want to create excited electron state. In this case there is missing one electron in HOMO orbital. The third line means occupancy excited electron.
<code> <code>
6      ! hole state to be formed 6      ! hole state to be formed
 
constrain_dft.txt · Last modified: 2012/11/15 15:56 by vlada
 
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