From owner-chemistry-!at!-ccl.net Thu Sep 13 13:13:00 2012 From: "Adam Tenderholt atenderholt(~)gmail.com" To: CCL Subject: CCL:G: how to calculate CDA using QMForge Message-Id: <-47586-120913120117-16108-5Y/agRz78fFWEI5k3pXuMA^^^server.ccl.net> X-Original-From: Adam Tenderholt Content-Type: multipart/alternative; boundary=e89a8f8398710d873f04c9976a3e Date: Thu, 13 Sep 2012 09:00:41 -0700 MIME-Version: 1.0 Sent to CCL by: Adam Tenderholt [atenderholt|*|gmail.com] --e89a8f8398710d873f04c9976a3e Content-Type: text/plain; charset=ISO-8859-1 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> > > --e89a8f8398710d873f04c9976a3e Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi,

Sorry that using QMForge for CDA isn't clear. Th= e steps are:

1) Open the entire molecule log file.=
2) Choose Calculate->Fragment Analysis->Charge Decompositi= on... from the menu.
3) Select your fragment log files.

Keep in mi= nd 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=A0http://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-chemistr= y[a]ccl.net> wrote:

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

=A0 =A0 =A0 =A0 =A0 =A0 =A0I would like to do Charge Decomposition Analysis= (CDA)using QMForge and i am using G09. Can any one tell the procedure to d= o CDA?
Looking forward for your answers...

yours

rvsolo



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