Re: CCL:Metal Complex Optimization

From: <yu-0at0-wavefun.com>
Subject: Re: CCL:Metal Complex Optimization
Date: Wed, 13 Jan 1999 09:11:24 -0800
 On Jan 13, 10:55am, Steven Creve wrote:
 > Subject: CCL:Metal Complex Optimization
 >
 >
 > Hi all,
 >
 >
 > what would be the method of choice for structure optimizations of fairly
 > large transition metal systems (say 50 atoms) of Ti or Zr? I would like to
 > get some feeling of timings and quality.
 >
 > Thanks,
 >
 > Steven
 >
 >
 > --------------------------------------------------------------------------
 > Steven Creve                       steven.creve-0at0-chem.kuleuven.ac.be
 > Labo Quantumchemie
 > Celestijnenlaan 200F
 > 3001-HEVERLEE                      tel: (32) (16) 32 73 93
 > BELGIUM                            fax: (32) (16) 32 79 92
 >
 >
 > -------This is added Automatically by the Software--------
 > -- Original Sender Envelope Address: chemistry-request-0at0-www.ccl.net
 > -- Original Sender From: Address: Steven.Creve-0at0-chem.kuleuven.ac.be
 > CHEMISTRY-0at0-www.ccl.net: Everybody | CHEMISTRY-REQUEST-0at0-www.ccl.net:
 Coordinator
 > MAILSERV-0at0-www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher:
 www.ccl.net 73
 > Anon. ftp: www.ccl.net   | CHEMISTRY-SEARCH-0at0-www.ccl.net -- archive
 search
 >              Web: http://www.ccl.net/chemistry.html
 >-- End of excerpt from Steven Creve
 PM3(TM) in our SPARTAN can calculate Ti and Zr compounds. The method is a
 semi-emperical one, and have no problem to optimize 50 atom systems by today's
 computer. The results of geometry optimizations with PM3(TM) are pretty good.
 Jianguo Yu
 --
 +-----------------------+------------------+-------------------------+
 |Jianguo Yu, Ph.D.      |  ______________  | E-Mail: yu-0at0-wavefun.com  |
 |Computational Chemist  |  \  _________ /  | Phone:  (949)955-2120   |
 |Wavefunction Inc.      |   \ \\\\\\\\/    | Fax:    (949)955-2118   |
 |18401 Von Karman       |    \ \\\\\/      | "The doctrines observe  |
 |Suite 370              |     \ \\/        |  nature"                |
 |Irvine, CA 92612       |      \/          |   Lao-tzu (604-531 B.C.)|
 +----------------------http://www.wavefun.com------------------------+