From owner-chemistry@ccl.net Fri Dec 25 09:21:01 2009 From: "Mahmoud A. A. Ibrahim m.ibrahim~~compchem.net" To: CCL Subject: CCL:G: isotope Message-Id: <-40965-091225091823-31817-SeJ9tFt3NUkDlIwi70iy1Q*|*server.ccl.net> X-Original-From: "Mahmoud A. A. Ibrahim" Content-Type: multipart/alternative; boundary=000e0cd649709682aa047b8e399e Date: Fri, 25 Dec 2009 14:18:08 +0000 MIME-Version: 1.0 Sent to CCL by: "Mahmoud A. A. Ibrahim" [m.ibrahim++compchem.net] --000e0cd649709682aa047b8e399e Content-Type: text/plain; charset=ISO-8859-1 Dear Sin You could use the Readisotopes Keyword in combination with Freq. This keyword gives you the ability to use isotopes as well as to change the condition (Temp, Pres. and scale). For more information, have a look on the following Gaussian website: http://www.gaussian.com/g_tech/g_ur/k_freq.htm Sincerely; M. Ibrahim On Thu, Dec 24, 2009 at 10:30 PM, Daniel Jana dfjana(-)gmail.com < owner-chemistry|,|ccl.net> wrote: > > Sent to CCL by: Daniel Jana [dfjana ~~ gmail.com] > Hello, > > This should help: > http://www.gaussian.com/g_tech/g_ur/m_molspec.htm > > Cheers, > Daniel > > sina rastegar sina_rastegar1979*_*yahoo.com wrote: > >> Sent to CCL by: "sina rastegar" [sina_rastegar1979%x%yahoo.com] >> >> >> I do not know how can I use an isotope in gaussian input file >> could anyone tell me that how can I use isotopes in gaussian 03? >> For example I want to use deutrium instead of hydrogen in freq >> computations. >> >> Thanks a lot.http://www.ccl.net/chemistry/sub_unsub.shtmlConferences: > http://server.ccl.net/chemistry/announcements/conferences/> > > -- Mahmoud A. A. Ibrahim Current Address 7.05, School of Chemistry, The University of Manchester, Oxford Road, Manchester, M13 9PL, United Kingdom. Home Address Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt. Contact Information Email: m.ibrahim|,|compchem.net Website: www.compchem.net Fax No.: +20862342601 --000e0cd649709682aa047b8e399e Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Sin
You could use the Readisotopes Keyword in combination with Freq= . This keyword gives you the ability to use isotopes as well as to change t= he condition (Temp, Pres. and scale).
For more information, have a look = on the following Gaussian website:
http://www.gauss= ian.com/g_tech/g_ur/k_freq.htm
Sincerely;
M. Ibrahim

On Thu, Dec 24, 2009 at 10:30 PM, Daniel Jana dfjana(= -)gmail.com <owner-chemistry|,|ccl.net> = wrote:

Sent to CCL by: Daniel Jana [dfjana ~~ gmail.com]
Hello,

This should help:
http://www.gaussian.com/g_tech/g_ur/m_molspec.htm

Cheers,
Daniel

sina rastegar sina_rastegar1979*_*yahoo.com wrote:
Sent to CCL by: "sina =A0rastegar" [sina_rastegar1979%x%yahoo.com]


I do not know how can I use an isotope in gaussian input file
could anyone tell me that how can I use isotopes in gaussian 03?
For example I want to use deutrium instead of hydrogen in freq computations= .

Thanks a lot.>






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=A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0Mahmoud A. A. Ibrahim =A0 =A0 =A0 =A0
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=A0 =A0 =A0 =A0 =A0 =A0 =A0= =A0 7.05, School of Chemistry,
=A0 =A0 =A0 =A0 =A0 =A0 =A0The Universi= ty of Manchester,
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=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0Minia Univers= ity,
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=A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0Egypt.

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