Subject: Semi-empirical methods

From: Zilvinas Rinkevicius <[email-masked]>
Date: Tue, 1 Feb 2000 01:18:44 -0800 (PST)

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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From: [email-masked]
Date: Tue, 01 Feb 2000 10:37:02 +0000

Zilvinas,

Quantum CAChe and Hyperchem can do what you want.  Please note that MNDO is the
worst of the NDDO methods for geomery optimisation methods for spectra.  Many!
molecules that should be planar are not planar, and hence the spectra calculations
can be very badly in error. Torsions are very suspect.

John McKelvey

Zilvinas Rinkevicius wrote:

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From: "Richard P. Muller" <[email-masked]>
Date: Tue, 01 Feb 2000 08:42:03 -0800

Along the lines of this thread...

Is there an open-source AM1 or PM3 program available? I've been working
on divide-and-conquer type approaches to linear scaling quantum
chemistry. I'd like to release the results of my work to the general
community, but it's only CNDO, and I don't feel that this would be
helpful to anyone (in particular I'd like to get forces done). However,
if there is a simple AM1 code available, I'd be glad to put my D&C code
into this.

My goal is to get DFT working in the next couple of months, but that
will require a bit more work.

Happy computing,

Rick
-- 
Richard P. Muller, Ph.D. 
[email-masked] 
http://www.wag.caltech.edu/home/rpm

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From: Steven Hu <[email-masked]>
Date: Tue, 1 Feb 2000 12:31:54 -0500 (EST)

Dr. Weitao Yang's group in Duke University has done lots of work on
linear scaling (DAC) of semi-empirical methods. I've a chance to test
the code, the calculation speed is very impressive. 
I don't know if they will release the code to public.

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From: Deepak Singh <[email-masked]>
Date: Tue, 01 Feb 2000 13:40:06 -0500

MOPAC97, mopac6, mopac 7.  All open source and the latter two are free.  Mopac97
is relatively inexpensive when bought as part of winmopac from fujitsu.  The
source code is available in all cases.

Deepak.

--
**********************************************************************
Deepak Singh                        Tel : (315)443 1739 (w)
Graduate Student                          (315)472 9659 (h)
Dept. of Chemistry                  Fax : (315)443 4070
Syracuse University               email : [email-masked]
1-014 CST, Syracuse                 URL : http://web.syr.edu/~desingh
NY 13244

"Violence is the last refuge of the incompetent." --- Salvor Hardin
**********************************************************************

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From: "Mark Thompson" <[email-masked]>
Date: Tue, 1 Feb 2000 17:35:14 -0800

ArgusLab does this.  Supports AM1, PM3, MNDO, INDO/s. Geometry
optimizations and electronic spectra among other things.

http://www.seanet.com/~mthompson/ArgusLab/index.htm

Mark  Thompson

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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