From chemistry-request@server.ccl.net Tue Feb 1 12:47:00 2000 Received: from igor.wag.caltech.edu (igor.wag.caltech.edu [131.215.33.3]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA19596 for ; Tue, 1 Feb 2000 12:46:59 -0500 Received: from wag.caltech.edu (octane2 [131.215.33.125]) by igor.wag.caltech.edu (8.9.3/8.9.3) with ESMTP id IAA562583 for ; Tue, 1 Feb 2000 08:42:03 -0800 (PST) Sender: rpm@wag.caltech.edu Message-ID: <38970CDB.48D85F8F@wag.caltech.edu> Date: Tue, 01 Feb 2000 08:42:03 -0800 From: "Richard P. Muller" X-Mailer: Mozilla 4.6 [en] (X11; U; IRIX64 6.4 IP30) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Re: CCL:Semi-empirical methods References: <2616231.949396724705.JavaMail.imail@doby.excite.com> <3896B74E.8D8BEA06@attglobal.net> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit 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. rpm@wag.caltech.edu http://www.wag.caltech.edu/home/rpm