Subject: Re: CCL:AM1, MNDO and PM3 software

From: Stephen Bowlus <chezbowlus:at:goldrush.com>
Date: Tue, 7 Oct 2003 07:30:25 -0700

Depending on your OS, there are several incarnations of MOPAC  
available.  Most are built on MOPAC 6, which is a wonderfully stable  
code.  Personally, I use an older version of MacSpartan from  
Wavefunction (this is on a Mac G3 with Mac OS 9), with some work being  
done in WinMopac. For Windows, look at WinMopac, which is available  
free on the Web.  For Linux/UNIX, there are too many to count,  
altogether too many of which have been tinkered with.  If you have  
compilers and all, I would recommend getting a virgin copy from CCL or  
QCPE, and building your own executable ... you get the manual that way,  
too!

If you are not a developer, resist the temptation to use MOPAC 7, which  
was not intended as a production version.

Getting entropy and stuff in MOPAC involves doing a very rigorous  
geometry optimization, then a force and thermodynamics calculation.   
This can all be done in the same run, with the correct selection of  
keywords, and paging through the voluminous output.

Hope this helps,
Steve

On Monday, October 6, 2003, at 09:46 AM, Gongalo Deira Justino wrote:

> Dear CCL,
>
> I'm currently using AM1, MNDO and PM3 methods to optimize
> molecular geometries. Can you tell me any software,
> preferentially free, but not only, that does this? If it also
> allows me to get entropy and related stuff, it'd be cool.
>
> Thanks
> Gongalo
>
>
>
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