From owner-chemistry@ccl.net Thu Feb 2 18:04:00 2012 From: "Bradley Welch bwelch5#%#slu.edu" To: CCL Subject: CCL:G: Semi empirical method available for Zr Complex? Message-Id: <-46230-120202175911-16208-crKhOjnm0r7EYABuAM2XJA*_*server.ccl.net> X-Original-From: Bradley Welch Content-Type: multipart/alternative; boundary=14dae934052b6b3e4f04b80324dd Date: Thu, 2 Feb 2012 16:59:02 -0600 MIME-Version: 1.0 Sent to CCL by: Bradley Welch [bwelch5|*|slu.edu] --14dae934052b6b3e4f04b80324dd Content-Type: text/plain; charset=ISO-8859-1 Try opt=Cartesian. How large is your system? Bradley Welch On Thu, Feb 2, 2012 at 11:32 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> > > --14dae934052b6b3e4f04b80324dd Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Try opt=3DCartesian. How large is your system?=A0


Bradley Welch

On Thu, Feb 2, 201= 2 at 11:32 AM, Ram Shankar S ramchemistry2011!=3D!gmail.com <owner-chemistry#%#ccl.net> wrote:

Sent to CCL by: "Ram Shankar S" [ramchemistry2011[a]gmail.com]
Dear CCL members,

=A0 =A0 =A0 =A0My studies involve Zirconium complexes. I have studied in C= ramer (Essentials of Computational Chemistry Book) that the semi empirical = parameters are available for metal complexes, but if I run my calculation f= or 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.
=A0Error termination via Lnk1e in C:\G09W\l103.exe at Thu Feb 02 22:54:56 2= 012.

=A0Thanks in advance.
=A0Raam



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY#%#ccl.n= et or use:
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEM= ISTRY-REQUEST#%#ccl.net or use
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
=A0 =A0 =A0http://www.ccl.net/chemistry/sub_unsub.shtml

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

Job: http://www.ccl.n= et/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
=A0 =A0 =A0h= ttp://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/



--14dae934052b6b3e4f04b80324dd--