Semi-empirical methods

[David Gallagher <dgallagher %-% at %-% fujitsu.com>]

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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