From owner-chemistry@ccl.net Thu Feb 2 21:50:00 2012 From: "David Gallagher gallagher.da_+_gmail.com" To: CCL Subject: CCL:G: Semi empirical method available for Zr Complex? Message-Id: <-46231-120202184107-9761-pGsd2pgpbaA3R05bgL1yXg#,#server.ccl.net> X-Original-From: David Gallagher Content-Type: multipart/alternative; boundary="------------090304090605010707020501" Date: Thu, 02 Feb 2012 15:40:53 -0800 MIME-Version: 1.0 Sent to CCL by: David Gallagher [gallagher.da ~~ gmail.com] This is a multi-part message in MIME format. --------------090304090605010707020501 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Why not try MOPAC2009 with PM3 and PM6? http://www.cacheresearch.com/mopac.html It is free for academics. David Gallagher On 2/2/2012 9:32 AM, Ram Shankar S ramchemistry2011!=!gmail.com wrote: > Sent to CCL by: "Ram Shankar S" [ramchemistry2011[a]gmail.com] > Dear CCL members, > > My studies involve Zirconium complexes. I have studied in Cramer (Essentials of Computational Chemistry Book) that the semi empirical parameters are available for metal complexes, but if I run my calculation for Zr complex with PM3 or PM6 methods in Gaussian, it always end up with an following error. Could you please suggest any other semi empirical methods for running Zr complexes in Gaussian 03/09? > > Error in internal coordinate system. > Error termination via Lnk1e in C:\G09W\l103.exe at Thu Feb 02 22:54:56 2012. > > Thanks in advance. > Raam> > > --------------090304090605010707020501 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Why not try MOPAC2009 with PM3 and PM6?
   http://www.cacheresearch.com/mopac.html
It is free for academics.

David Gallagher


On 2/2/2012 9:32 AM, Ram Shankar S ramchemistry2011!=!gmail.com wrote: 
Sent to CCL by: "Ram Shankar S" [ramchemistry2011[a]gmail.com]
Dear CCL members,

	My studies involve Zirconium complexes. I have studied in Cramer (Essentials of Computational Chemistry Book) that the semi empirical parameters are available for metal complexes, but if I run my calculation for Zr complex with PM3 or PM6 methods in Gaussian, it always end up with an following error. Could you please suggest any other semi empirical methods for running Zr complexes in Gaussian 03/09?

Error in internal coordinate system.
 Error termination via Lnk1e in C:\G09W\l103.exe at Thu Feb 02 22:54:56 2012.

 Thanks in advance.
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