Sent to CCL by: "Jim Kress" [ccl_nospam]![kressworks.com]
I would suggest you make sure you have a legal copy of the software, which
should include a copy of the user's manual, and then read the manual. Then,
if you still can't get the calculation to work, come back to the list.
Also, NEVER depend on 3rd party programs to generate completely accurate
input files for Gaussian, GAMESS or any other program. 3rd party programs
ALWAYS have limitations on what and how options they will specify .
Jim
-----Original Message-----
From: tarig elshaarani mohamed shaarany_11[A]yahoo.com
[mailto:owner-chemistry ~~ ccl.net]
Sent: Monday, May 29, 2006 10:53 AM
To: Kress, Jim
Subject: CCL:G: IRC & TS CALCULATION
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
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