CCL: Query regarding iron complex optimization using MOPAC
- From: Nilesh Tawari <tawari.nilesh[*]gmail.com>
- Subject: CCL: Query regarding iron complex optimization using
- Date: Tue, 4 Aug 2009 10:24:54 +0530
Thanks a lot for the reply as suggested will be using PM6 method for
optimization using UHF keyword can you please suggest other keywords necessary
beside charge and mutiplicity for transition metal complex calculation and
additional keywords which can be used to get various properties of
thanks in advance
On Tue, Aug 4, 2009 at 5:50 AM, David Gallagher
Unless you have a good reason to stick with PM3, I would recommend
MOPAC2009 with PM6, as it has higher accuracy for geometries and heats of
formation. MOPAC2009 is free for academics.
The 'UHF' keyword generally gives the most reliable results for
transition metal complexes.
You can find links for the MOPAC manual and download (free for academics)
Sent to CCL by: "Nilesh Tawari"
I want to optimize an iron
(Fe+++) hexacoordinated complex with my molecule using MOPAC using PM3 can you
please suggest the essential keywords and the precautions to be taken in this
calculations and get some properties like energy and heat of formation. As i am
beginner for MOPAC any help would be of great importance to me. If possible
please suggest any tutorial for the same.
Thanks in advance
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Mr. Nilesh R. Tawari
PhD (Tech) Medicinal
ICT, Matunga (E), Mumbai-19