Subject: CCL:Metal Complex Optimization

From: Steven Creve <[email-masked]>
Date: Wed, 13 Jan 1999 10:55:07 +0100 (NFT)

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                       [email-masked]
Labo Quantumchemie
Celestijnenlaan 200F
3001-HEVERLEE                      tel: (32) (16) 32 73 93
BELGIUM                            fax: (32) (16) 32 79 92

---

From: <[email-masked]>
Date: Wed, 13 Jan 1999 09:11:24 -0800

On Jan 13, 10:55am, Steven Creve wrote:
> Subject: CCL:Metal Complex Optimization
>
>
> Hi all,
>
>
> -------This is added Automatically by the Software--------
> -- Original Sender Envelope Address: [email-masked]
> -- Original Sender From: Address: [email-masked]
> [email-masked]: Everybody | [email-masked]: Coordinator
> [email-masked]: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73
> Anon. ftp: www.ccl.net   | [email-masked] -- 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: [email-masked]  |
|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------------------------+