From owner-chemistry {*at*} ccl.net Fri Nov 7 07:01:01 2008 From: "gnli gnli-$-dicp.ac.cn" To: CCL Subject: CCL:G: how to define the D2O solvent field? Message-Id: <-38054-081107062539-12399-SJ35gl5Imeg2A5y1+np5eA*|*server.ccl.net> X-Original-From: "gnli" Content-Type: multipart/alternative; boundary="----=_NextPart_000_0003_01C9410E.A0250CA0" Date: Fri, 7 Nov 2008 19:25:42 +0800 MIME-Version: 1.0 Sent to CCL by: "gnli" [gnli,dicp.ac.cn] This is a multi-part message in MIME format. ------=_NextPart_000_0003_01C9410E.A0250CA0 Content-Type: text/plain; charset="iso-2022-jp" Content-Transfer-Encoding: 7bit Dear CCLer, I wonder how to define the D2O PCM or other solvent field in Gaussian input session。 I find a literature that had reported Gaussian can do D2O Onsager SCRF calculation for raman optical activity. (J. Phys. Chem. Volume 99 1995 pages 835-843) I have the version D.01 Could you please give me a favor how to do this? I really need help about it. A simple example is ok. Thank you in advance! best wishes Guanna Li gnli-*-dicp.ac.cn ------=_NextPart_000_0003_01C9410E.A0250CA0 Content-Type: text/html; charset="iso-2022-jp" Content-Transfer-Encoding: quoted-printable

Dear CCLer,

I wonder how to define the D2O PCM or other solvent field in = Gaussian input session=1B$B!#=1B(J<= /b>

I find a literature that had reported Gaussian can do D2O Onsager = SCRF calculation for raman optical activity. (J. Phys. Chem. Volume 99 1995 = pages 835-843) I have the version D.01

Could you please give me a favor how to do this? I really need = help about it. A simple example is ok.

Thank you in advance!

 

 

best wishes
Guanna Li
gnli-*-dicp.ac.cn



 

------=_NextPart_000_0003_01C9410E.A0250CA0--