From owner-chemistry@ccl.net Thu May 14 04:49:00 2009 From: "Alcides Simao alsimao^-^gmail.com" To: CCL Subject: CCL:G: Dioxane in PCM with G03 Message-Id: <-39320-090514043756-25027-ntvk4sX+U8Gi8D2ZbVlWYw===server.ccl.net> X-Original-From: Alcides Simao Content-Type: multipart/alternative; boundary=0015174bdfd8c7bdf20469db3d36 Date: Thu, 14 May 2009 09:37:41 +0100 MIME-Version: 1.0 Sent to CCL by: Alcides Simao [alsimao:-:gmail.com] --0015174bdfd8c7bdf20469db3d36 Content-Type: text/plain; charset=ISO-8859-7 Content-Transfer-Encoding: quoted-printable PCM methods are available in G03, if you read the manual carefully ( http://www.gaussian.com/g_ur/k_scrf.htm ) However, as stated in the Gaussian manual: 'We list the =E5 values here for convenience, but be aware it is only one of many internal parameters used t= o define solvents. Thus, simply changing the =E5 value will not define a new solvent properly.' So, using CCl4 will not work (if it works, its plain coincidence, not science!) In order to solve such problem, please read more about PCM methods in any undergrad computational chemistry book and gather the data needed to solve the problem! Best, Alcides --0015174bdfd8c7bdf20469db3d36 Content-Type: text/html; charset=ISO-8859-7 Content-Transfer-Encoding: quoted-printable PCM methods are available in G03, if you read the manual carefully ( http://www.gaussian.com/g_ur/= k_scrf.htm )

However, as stated in the Gaussian manual: 'We= =20 list the =E5 values here for convenience, but be aware it is only one of=20 many internal parameters used to define solvents. Thus, simply changing the= =E5=20 value will not define a new solvent properly.'

So, using CCl4 wi= ll not work (if it works, its plain coincidence, not science!)

In or= der to solve such problem, please read more about PCM methods in any underg= rad computational chemistry book and gather the data needed to solve the pr= oblem!

Best,

Alcides
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