CCL:G: how to calculate CDA using QMForge

[Adam Tenderholt <atenderholt=gmail.com>]

 Hi,

Sorry that using QMForge for CDA isn't clear. The steps are:

1) Open the entire molecule log file.

2) Choose Calculate->Fragment Analysis->Charge Decomposition... from the menu.

3) Select your fragment log files.

Keep in mind that the atom order and coordinates of the fragment files need to match the molecule file. You can find example Gaussian logfiles for BH3CO at http://cclib.svn.sourceforge.net/viewvc/cclib/trunk/data/Gaussian/CDA/.

Hope that helps,

Adam

On Wed, Sep 12, 2012 at 11:15 AM, R V solo rvsolo*o*gmail.com <owner-chemistry[a]ccl.net> wrote:

Sent to CCL by: "R V solo" [rvsolo]*[gmail.com]
Dear CCLers,

             I would like to do Charge Decomposition Analysis (CDA)using QMForge and i am using G09. Can any one tell the procedure to do CDA?
Looking forward for your answers...

yours

rvsolo



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