CCL: Query regarding iron complex optimization using MOPAC



Hello Gallagher,
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 complex.
 
thanks in advance
-nilesh

On Tue, Aug 4, 2009 at 5:50 AM, David Gallagher gallagher.da-*-gmail.com <owner-chemistry%ccl.net> wrote:
Hi Nilesh,

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) at: 
http://cacheresearch.com/mopac.html#mopac-support

Good luck,
David Gallagher
CACheResearch.com


On Mon, Aug 3, 2009 at 10:45 AM, Nilesh Tawari tawari.nilesh*_*gmail.com <owner-chemistry^ccl.net> wrote:

Sent to CCL by: "Nilesh  Tawari" [tawari.nilesh[*]gmail.com]
Hello everyone,
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
-nilesh



-= This is automatically added to each message by the mailing script =-
E-mail to subscribers: CHEMISTRY^ccl.net or use:
     http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST^ccl.net or use
     http://www.ccl.net/cgi-bin/ccl/send_ccl_message" target="_blank">http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
     http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs
Conferences: http://server.ccl.net/chemistry/announcements/conferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml




--
Mr. Nilesh R. Tawari
PhD (Tech) Medicinal Chemistry
ICT, Matunga (E), Mumbai-19