Subject: Semi-empirical methods

From: David Gallagher <[email-masked]>
Date: Tue, 01 Feb 2000 08:24:09 -0800

Hi Zilvinas,

The new release 1.0.6 of MOPAC 2000 does all you ask. It can handle up to
20,000 atoms and includes the MNDO, AM1, PM3, MINDO-3, AM1-d hamiltonians.
The new linear scaling algorithm included in MOPAC 2000 enables, for
example, an SCF on a 650 atom molecule to be completed in about 7 minutes
on a 300MHz Pentium with 64MB RAM. INDO excited states are handled by MOS-F
which is bundled with MOPAC. MOPAC 2000 also includes some novel and
intriguing capabilities such as the ability to calculate intersystem
crossing geometries. MOPAC is available for Windows, most UNIX platforms
and as source code. Further MOPAC information is available at various web
sites including:
http://www.fqspl.com.pl/mopac2000/ or 
www.schrodinger.com or 
www.winmopac.com. 

MOS-F information can be found at
http://www.fujitsu.co.jp/hypertext/softinfo/product/indust/winmopac/v-up-mf_
e.html

regards, David Gallagher, Fujitsu CCS, USA

At 01:18 AM 2/1/00 -0800, Zilvinas Rinkevicius wrote:
>Dear CCL users,
>
>I looking for semi-empirical code/software with can handle up to 200 atoms
>and perform MNDO geometry optimzation and INDO excited states calculations. 
>
>
>Zilvinas Rinkevicius,
>Kaunas Technology University,
>Faculty of Fundamental Sciences,
>Studentu st. 50, Kaunas 3000,
>Lithuania.
>
>
>
>
>
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