From owner-chemistry $#at#$ ccl.net Tue Aug 4 01:52:01 2009 From: "Nilesh Tawari tawari.nilesh===gmail.com" To: CCL Subject: CCL: Query regarding iron complex optimization using MOPAC Message-Id: <-39917-090804014846-23433-GKHktYWhdU2/66/WTL6srg%x%server.ccl.net> X-Original-From: Nilesh Tawari Content-Type: multipart/alternative; boundary=001636e0b4e4fa0b97047049afb1 Date: Tue, 4 Aug 2009 10:24:54 +0530 MIME-Version: 1.0 Sent to CCL by: Nilesh Tawari [tawari.nilesh%gmail.com] --001636e0b4e4fa0b97047049afb1 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit 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 > > 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>> E-mail to subscribers: CHEMISTRY^ccl.net or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST^ccl.netor use>> >> >> > -- Mr. Nilesh R. Tawari PhD (Tech) Medicinal Chemistry ICT, Matunga (E), Mumbai-19 --001636e0b4e4fa0b97047049afb1 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Hello Gallagher,
Thanks a lot for the reply as suggested will be using PM6 method for o= ptimization using UHF keyword can you please suggest other keywords necessa= ry beside charge and mutiplicity for transition metal complex calculation a= nd additional keywords which can be used to get various properties of compl= ex.
=A0
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,=20

Unless you have a good reason to stick with PM3, I would recommend MOP= AC2009 with PM6, as it has higher accuracy for geometries and heats of form= ation. =A0MOPAC2009 is free for academics.

The 'UHF' keyword generally gives the most reliable results fo= r transition metal complexes.=A0

You can find links for the MOPAC manual and download (free for academi= cs) at:=A0

Good luck,
David Gallagher
CACheResearch.com


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

Sent to CCL by: "Nilesh =A0Tawari" [tawari.= nilesh[*]gmail.com]
= Hello everyone,
I want to optimize an iron (Fe+++) hexacoordinated compl= ex with my molecule using MOPAC using PM3 can you please suggest the essent= ial keywords and the precautions to be taken in this calculations and get s= ome properties like energy and heat of formation. As i am beginner for MOPA= C any help would be of great importance to me. If possible please suggest a= ny tutorial for the same.
Thanks in advance
-nilesh



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--
Mr. Nilesh R. Tawari
PhD (Tech) Medicinal Chemistr= y
ICT, Matunga (E), Mumbai-19
--001636e0b4e4fa0b97047049afb1--