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Charge Decomposition Analysis (CDA)

S. Dapprich, G. Frenking J. Phys. Chem., 1995, 99, 9352-9362 [online via ACS]

# modified CDA2.1-code                      #
# by A.Krapp 06.03.2004                     # 

The CDA2.1 program was adjusted to work with 
GAUSSIAN94, GAUSSIAN98 and GAUSSIAN03 (up to version D).

Please choose the GAUSSIAN-Program you use and compile the appropriate source-files
in the directory
  /source/g92_94 for GAUSSIAN94
  /source/g98    for GAUSSIAN98
  /source/g03    for GAUSSIAN03
[  /source/g03/g03_b3lyp for B3LYP-Calculations with GAUSSIAN03 ]
by typing
  make
This will give you the executable 
  cda_g94       for GAUSSIAN94
  cda_g98       for GAUSSIAN98
  cda_g03       for GAUSSIAN03.
[ cda_g03_b3lyp               ]

An example is given in the EXAMPLE.tar.gz file 

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Zuletzt aktualisiert: 05.03.2007 · Reuti

 
 
 
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