From owner-chemistry@ccl.net Tue May 30 08:23:00 2006 From: "Mahesh Sundararajan maheshsrajan*_*gmail.com" To: CCL Subject: CCL:G: IRC & TS CALCULATION Message-Id: <-31864-060529162526-16680-zTVpz6486GKUP+dZpE+6jw+*+server.ccl.net> X-Original-From: "Mahesh Sundararajan" Content-Type: multipart/alternative; boundary="----=_Part_12826_11774913.1148918765369" Date: Mon, 29 May 2006 17:06:05 +0100 MIME-Version: 1.0 Sent to CCL by: "Mahesh Sundararajan" [maheshsrajan##gmail.com] ------=_Part_12826_11774913.1148918765369 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Hai: Gaussview03 is a good software to create Gaussian inputs. I hope this helps, Mahesh S On 5/29/06, tarig elshaarani mohamed shaarany_11[A]yahoo.com < owner-chemistry|,|ccl.net> wrote: > > Sent to CCL by: "tarig elshaarani mohamed" [shaarany_11|,|yahoo.com] > > Dear Sir/Mme: > > I am a gradute student from Sudan ,working on theoretical studies > of > Diels_Alder reaction using G03,(following the reaction using density > function theory)..my problem is that; whenever i make my (input)file by > Molder and (export )it to G03 to process calculations,especially when i > use IRC or TS as keywords a message pop up to me reading(insert the > force constant calculations) but when i respond to this by writing(calc > FC ) as key word with IRC or TS, another message pop up reading (input > error)..What do you suggest i should do to overcome this?...Also is > there any software that can prepare the coordinates as Z matrix?.... > > > > > > > > Thank You so much > > Tarig Elshaarani > M.Sc student > University of Khartoum > > > -- > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > > --=20 Dr Mahesh. Sundararajan, School of Chemistry, The University of Manchester. Manchester - M13 9PL. UK Phone: LL: 00 7921213107 Website: http://mch3w.ch.man.ac.uk/theory/staff/student/mbdtsms/index.html ------=_Part_12826_11774913.1148918765369 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline
Hai:
 
Gaussview03 is a good software to create Gaussian inputs.
 
I hope this helps,
 
Mahesh S

 
On 5/29/06, = tarig elshaarani mohamed shaarany_11[A]yahoo.com <owner-chemistry|,|ccl.net> wrote:
Sent to CCL by: "tarig elsh= aarani mohamed" [shaarany_11|,|yahoo.com]

Dear Sir/Mme:

  I am a gradute student from  Sudan ,working on theore= tical studies
of
Diels_Alder reaction using G03,(following the reacti= on using density
function theory)..my problem is that; whenever i make m= y (input)file by
Molder and (export )it to G03 to process calculations,especially when i=
use IRC or TS as keywords a message pop up to me reading(insert the
= force constant calculations) but when i respond to this by writing(calc
FC ) as key word with IRC or TS, another message pop up reading (input<= br>error)..What do you suggest i should do to overcome this?...Also is
t= here any software that can prepare the coordinates as Z matrix?....







   Thank You so much

Tarig Els= haarani
M.Sc student
University of Khartoum


--


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-- Dr Mahesh. Sundararajan,
School of Chemistry,
The University of Ma= nchester.
Manchester - M13 9PL.
UK

Phone:

LL: 00 7921213107
=
Website:
http://mch3w.ch.man.ac.uk/theory/staff/student/mbdtsms/= index.html =20 ------=_Part_12826_11774913.1148918765369--