From owner-chemistry@ccl.net Tue Aug 4 02:27:01 2009 From: "Nilesh Tawari tawari.nilesh.:.gmail.com" To: CCL Subject: CCL: Query regarding iron complex optimization using MOPAC Message-Id: <-39918-090804015607-25578-48I3mMBZGFFlBr2hE6JfTA^^server.ccl.net> X-Original-From: Nilesh Tawari Content-Type: multipart/alternative; boundary=000e0cd149406fe26a04704a77c4 Date: Mon, 3 Aug 2009 22:50:40 -0700 MIME-Version: 1.0 Sent to CCL by: Nilesh Tawari [tawari.nilesh a gmail.com] --000e0cd149406fe26a04704a77c4 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Hello Gallagher,Can you also suggest a free software for the construction and preparing input file of fe complex for MOPAC. thanks in advance -nilesh On Mon, Aug 3, 2009 at 9:54 PM, Nilesh Tawari wrote: > 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 > -- Mr. Nilesh R. Tawari PhD (Tech) Medicinal Chemistry ICT, Matunga (E), Mumbai-19 --000e0cd149406fe26a04704a77c4 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hello=A0Gallagher,
Can you also suggest a free software for the construct= ion and preparing input file of fe complex for MOPAC.
=
thanks in advance
-nilesh

On Mon, Aug 3, 2009 at 9:54 PM, Niles= h Tawari <t= awari.nilesh%%gmail.com> wrote:
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.nilesh*_*gmail.com &l= t;owner-chem= istry^ccl.net> wrote:

Sent to CCL by: "Nilesh =A0Tawari" [tawari.nilesh[*]gmail.com]
Hello everyon= e,
I want to optimize an iron (Fe+++) hexacoordinated complex with my mo= lecule using MOPAC using PM3 can you please suggest the essential keywords = and the precautions to be taken in this calculations and get some propertie= s like energy and heat of formation. As i am beginner for MOPAC any help wo= uld be of great importance to me. If possible please suggest any tutorial f= or the same.
Thanks in advance
-nilesh



-=3D This is automatically adde= d to each message by the mailing script =3D-




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



--
Mr. Nilesh R. Ta= wari
PhD (Tech) Medicinal Chemistry
ICT, Matunga (E), Mumbai-19
--000e0cd149406fe26a04704a77c4--