From owner-chemistry@ccl.net Sat Jun 23 01:08:01 2007 From: "Kawai Chan kawai a liua2.chem.cuhk.edu.hk" To: CCL Subject: CCL: SOMO is not highest alpha occupied orbital in unrestricted method Message-Id: <-34554-070621232129-3972-9TmMKF1By5VFzWHVWrPAjw-#-server.ccl.net> X-Original-From: "Kawai Chan" Date: Thu, 21 Jun 2007 23:21:26 -0400 Sent to CCL by: "Kawai Chan" [kawai||liua2.chem.cuhk.edu.hk] Dear all, I'm running some calculation on system with an unpaired electron using unrestricted methods and usually i would like to plot out the SOMO. However i found that in some cases, the SOMO is not the highest alpha occupied orbital and it is just alphaHOMO-1 or even alphaHOMO-5. However, when i tried to use ROHF method and the SOMO is exactly HOMO. My question is what method is true? it is the fault of unretricted method? Or it is normal to get SOMO under alphaHOMO? Thanks!! Best regards, Kawai, Chan. From owner-chemistry@ccl.net Sat Jun 23 10:40:01 2007 From: "Mahalakshmi. S. mlakshmis!A!gmail.com" To: CCL Subject: CCL:G: Reply for magentic susceptibility from gaussian program Message-Id: <-34555-070623103342-17911-ydYI9r1F1OvkpDM+uEj6Qg.@.server.ccl.net> X-Original-From: "Mahalakshmi. S." Content-Type: multipart/alternative; boundary="----=_Part_63618_30179207.1182609217245" Date: Sat, 23 Jun 2007 07:33:37 -0700 MIME-Version: 1.0 Sent to CCL by: "Mahalakshmi. S." [mlakshmis()gmail.com] ------=_Part_63618_30179207.1182609217245 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear Prof. Case, I would like to thank you for your mail. I have enclosed below the reply given by Prof. Case. Thanks, Mahalakshmi > > On 6/22/07, David A. Case case*o*scripps.edu > wrote: > > > > > > Sent to CCL by: "David A. Case" [case^-^scripps.edu] > > On Wed, Jun 20, 2007, Mahalakshmi. S. mlakshmis/agmail.com wrote: > > > > > > In the output of g03 program for calculating the magnetic > > susceptibility, > > > its given as cgs-ppm. Magnetic anisotropy is obtained by subtracting > > > magnetic susceptibility_parallel and magnetic > > susceptibility_perpendicular. > > > How do you convert the magnetic anisotropy from cgs-ppm to m3/molecule > > ? I > > > would like to thank in advance the members who respond to this > > message. > > > > There is a table of conversion factors on p. 171 of this article: > > > > %A D. Sitkoff > > %A D.A. Case > > %T Theories of chemical shift anisotropies in proteins and nucleic acids > > %J Prog. NMR Spectr. > > %V 32 > > %P 165-190 > > %D 1998 > > > > Note that cgs-ppm is a Gaussian system, and m3/molecule is an SI > > (rationalized > > MKS) unit. So there is a factor of 4*pi involved (related to the > > definition > > of susceptibility, which differs in the two unit systems): it's not just > > changing cm to m, and mol to molecule! > > > > ...good luck...dave case> > > > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > > search)> > > > > > > > > > > ------=_Part_63618_30179207.1182609217245 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline
 Dear Prof. Case,
 
I would like to thank you for your mail. I have enclosed below the reply given by Prof. Case.
 
Thanks,
Mahalakshmi

 
 
On 6/22/07, David A. Case case*o*scripps.edu < owner-chemistry#ccl.net> wrote:

Sent to CCL by: "David A. Case" [case^-^ scripps.edu]
On Wed, Jun 20, 2007, Mahalakshmi. S. mlakshmis/agmail.com wrote:
>
> In the output of g03 program for calculating the magnetic susceptibility,
> its given as cgs-ppm. Magnetic anisotropy is obtained by subtracting
> magnetic susceptibility_parallel and magnetic susceptibility_perpendicular.
> How do you convert the magnetic anisotropy from cgs-ppm to m3/molecule ? I
> would like to thank in advance the members who respond to this message.

There is a table of conversion factors on p. 171 of this article:

%A D. Sitkoff
%A D.A. Case
%T Theories of chemical shift anisotropies in proteins and nucleic acids
%J Prog. NMR Spectr.
%V 32
%P 165-190
%D 1998

Note that cgs-ppm is a Gaussian system, and m3/molecule is an SI (rationalized
MKS) unit.  So there is a factor of 4*pi involved (related to the definition
of susceptibility, which differs in the two unit systems): it's not just
changing cm to m, and mol to molecule!

...good luck...dave case



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------=_Part_63618_30179207.1182609217245-- From owner-chemistry@ccl.net Sat Jun 23 14:24:00 2007 From: "Soren Eustis soren!A!jhu.edu" To: CCL Subject: CCL: VDE Message-Id: <-34556-070623142219-28065-9PGASXBTRy3W0blhPcqplA.:.server.ccl.net> X-Original-From: "Soren Eustis" Date: Sat, 23 Jun 2007 14:22:15 -0400 Sent to CCL by: "Soren Eustis" [soren .. jhu.edu] Apologies. I am talking about the transition from an anion to a neutral. So there are two quantities in question, EA and VDE.