From owner-chemistry@ccl.net Sat Mar 29 09:49:01 2008
From: "Close, David M. CLOSED.###.mail.etsu.edu" <owner-chemistry###server.ccl.net>
To: CCL
Subject: CCL:G: Problem in finding Charge and Spin Multiplicity
Message-Id: <-36585-080328120323-13159-mKI274xTM/GlE+JF9f3mZA###server.ccl.net>
X-Original-From: "Close, David M." <CLOSED^mail.etsu.edu>
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Date: Fri, 28 Mar 2008 10:41:09 -0400
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Sent to CCL by: "Close, David M." [CLOSED * mail.etsu.edu]

This is easy.  The multiplicity is related to an open shell system.  You
must either have an  oxidized molecule (one electron removed) or a
reduced molecule (one electron addeded).  In either case the
multiciplicity is 2I+1.  For an electron the nuclear spin is 1/2, so
2I+1 =3D 2.
But the program is confused because when it counts the number of
electrons (in your case 66) this is an even number.  Therefore you do
not have an open-shell.
Look at your input.  You must have left off a proton or something
trivial like that.

-----Original Message-----
> From: owner-chemistry[*]ccl.net [mailto:owner-chemistry[*]ccl.net]=20
Sent: Friday, March 28, 2008 7:25 AM
To: Close, David M.
Subject: CCL:G: Problem in finding Charge and Spin Multiplicity


Sent to CCL by: "sathees  kannan" [satheeskannan:-:gmail.com]
Dear Colleagues
I am using Gaussian program. I am trying to find Transition State using
QST2.
My system is=20
protonated butane + iso-butane ---> butane + protonated iso-butane
I have drawn structure of two reactants joined by a dummy atom(using
MOLDEN).Thus I got a single Z-Matrix for reactant complex. when i tried
to do Geometry Optimization for this structure with HF/6-21G*, =
Charge=3D1,
and Spin Multiplicity=3D2,
the calculation has been terminated with the following error,
"The combination of Multiplicity 2 and 66 electrons are impossible"
The fault is with multiplicity. I am not able to resolve this.=20

Does anybody tell me how to find Charge and Multiplicity ingeneral and
charge and multiplicity for the above system.?

Thanks in advance

SatheesKannan
M.Tech(Chemical Engineering)
Indian Institute of Technology - Kanpur(India)
email id: satheeskannan|*|gmail.com



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From owner-chemistry@ccl.net Sat Mar 29 20:10:01 2008
From: "Thanos Constantine Tsipis attsipis~~uoi.gr" <owner-chemistry%x%server.ccl.net>
To: CCL
Subject: CCL:G: emission spectrum
Message-Id: <-36586-080329162557-25946-6sf86EDJXnJ6JI0ARq/now%x%server.ccl.net>
X-Original-From: "Thanos Constantine Tsipis" <attsipis,+,uoi.gr>
Date: Sat, 29 Mar 2008 16:25:53 -0400


Sent to CCL by: "Thanos Constantine Tsipis" [attsipis^_^uoi.gr]
Hello,
Could you please tell me how could I simulate the emission spectrum of a system with Gaussian03? Exactly what commands should I include in the route section in order to do this with TDDFT and CIS? In addition, could I have the emission spectrum using GaussSum? In the G03 manual it is not clear how one can study the S1 instead of S0 state with TDDFT or CIS. What commands should be included in the route section (td(Root=1)?)
Many thanks in advance.

Sincerely Yours,
Thanos

PS : I would appreciate if you send me a few gjf inputs related to these subject.