From owner-chemistry@ccl.net Wed Dec 18 12:56:01 2013 From: "Billy McCann thebillywayne~~gmail.com" To: CCL Subject: CCL:G: PM7 in Gaussian09 Message-Id: <-49459-131218123657-7128-ff+hO6x7t1ci9eNNFkVyZw:_:server.ccl.net> X-Original-From: Billy McCann Content-Type: multipart/alternative; boundary=047d7bf182d2be4b5604edd27be5 Date: Wed, 18 Dec 2013 12:36:06 -0500 MIME-Version: 1.0 Sent to CCL by: Billy McCann [thebillywayne~!~gmail.com] --047d7bf182d2be4b5604edd27be5 Content-Type: text/plain; charset=UTF-8 Hi Scott, According to [1] you may specify MOPAC parameters using the MOPACExternal directive. This method looks fairly involved, but at least theoretically you can change the default parameters for your compound from the PM6 to the PM7 parameters. Alternatively, one can simply use MOPAC 2012. [1] http://www.gaussian.com/g_tech/g_ur/k_semiempirical.htm Regards, Billy Wayne McCann, Ph.D. Oak Ridge National Lab Chemical Sciences Chemical Separations On Tue, Dec 17, 2013 at 8:00 PM, Scott Mckechnie jsm78]-[cam.ac.uk < owner-chemistry^ccl.net> wrote: > > Sent to CCL by: "Scott Mckechnie" [jsm78|a|cam.ac.uk] > Dear all, > > Is it possible to run PM7 calculations in Gaussian09? I know it is not a > semi-empirical option but I was > wondering if there was another way to specify it. If not, does anyone know > if it will be added to > Gaussian at some stage? > > Best wishes, > > Scott> > > --047d7bf182d2be4b5604edd27be5 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hi Scott,

According = to [1] you may specify MOPAC parameters using the MOPACExternal directive. This method looks fairly involved, but at least theoretically you can change the=20 default parameters for your compound from the PM6 to the PM7 parameters.

Alternatively, one can simply use MOPAC 2012.

[1] http://www.gaussian.c= om/g_tech/g_ur/k_semiempirical.htm

Regards,
Billy= Wayne McCann, Ph.D.
Oak Ridge National Lab
Chemical Sciences
Chemical Separat= ions




On Tue, Dec 17, 2013 at 8:00 PM, Scott Mckechnie jsm78]-[cam.ac.uk <owner-chemistry^ccl.net>= wrote:

Sent to CCL by: "Scott =C2=A0Mckechnie" [jsm78|a|cam.ac.uk]
Dear all,

Is it possible to run PM7 calculations in Gaussian09? I know it is not a se= mi-empirical option but I was
wondering if there was another way to specify it. If not, does anyone know = if it will be added to
Gaussian at some stage?

Best wishes,

Scott



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