From fukuzawa@rikkyo.ac.jp Wed Jan 24 01:06:40 1996 Received: from ax252.rikkyo.ac.jp for fukuzawa@rikkyo.ac.jp by www.ccl.net (8.6.10/950822.1) id AAA27780; Wed, 24 Jan 1996 00:52:05 -0500 Received: from ax251 (ax251 [150.93.16.251]) by ax252.rikkyo.ac.jp (8.6.8/3.4Wbeta3-ax252_01-00) with SMTP id OAA06495 for ; Wed, 24 Jan 1996 14:49:37 +0900 From: Kaori Fukuzawa Received: by ax251 (1.38.193.4/3.4Wbeta3) id AA10930; Wed, 24 Jan 1996 14:51:07 +0900 Date: Wed, 24 Jan 1996 14:51:07 +0900 Message-Id: <9601240551.AA10930@ax251> To: chemistry@www.ccl.net Subject: add me add me your mailing list From leesuyon@rikkyo.ac.jp Wed Jan 24 03:06:42 1996 Received: from ax252.rikkyo.ac.jp for leesuyon@rikkyo.ac.jp by www.ccl.net (8.6.10/950822.1) id DAA28809; Wed, 24 Jan 1996 03:02:04 -0500 Received: from ax251 (ax251 [150.93.16.251]) by ax252.rikkyo.ac.jp (8.6.8/3.4Wbeta3-ax252_01-00) with SMTP id RAA07260 for ; Wed, 24 Jan 1996 17:01:12 +0900 From: Suyon Ri Received: by ax251 (1.38.193.4/3.4Wbeta3) id AA15397; Wed, 24 Jan 1996 17:02:42 +0900 Date: Wed, 24 Jan 1996 17:02:42 +0900 Message-Id: <9601240802.AA15397@ax251> To: chemistry@www.ccl.net Subject: add me add me your mailing list. From gl@coil.mdy.univie.ac.at Wed Jan 24 10:36:49 1996 Received: from coil.mdy.univie.ac.at for gl@coil.mdy.univie.ac.at by www.ccl.net (8.6.10/950822.1) id KAA04816; Wed, 24 Jan 1996 10:22:35 -0500 Received: by coil.mdy.univie.ac.at (940816.SGI.8.6.9/930416.SGI.AUTO) for chemistry@www.ccl.net id QAA00758; Wed, 24 Jan 1996 16:21:13 +0100 From: "Gerald Loeffler" Message-Id: <9601241621.ZM756@coil.mdy.univie.ac.at> Date: Wed, 24 Jan 1996 16:21:11 +0100 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@www.ccl.net Subject: "Readable" DFT-code? Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear Computational Chemist! I would highly appreciate any help regarding the following: I'm looking for an "understandable", "good" (in the sense of good functionality as well as good from a software engineering standpoint) DFT-code, that is available at the usual inter-academic costs. The programming language it is written in is of no importance. The reason for that is, that I would like to have a DFT-program that I can experiment with and alter by incorporating new algorithms, removing unneeded functionality, selectively moving portions of it to a Molecular Mechanics code and heaven knows what else. To that end the code needs to be as compact as possible (no historic trash), clearly written and designed and maybe even commented (am I asking too much?). If you know such a DFT-code, I would be most grateful to hear from you! Yours, Gerald -- Gerald Loeffler PhD student in Theoretical Biochemistry EMail: Gerald.Loeffler@mdy.univie.ac.at Phone: +43 1 40480 612 Fax: +43 1 4028525 SMail: University of Vienna Institute for Theoretical Chemistry Theoretical Biochemistry Group Waehringerstrasse 17/Parterre A-1090 Wien, Austria From nash@chem.wisc.edu Wed Jan 24 14:21:53 1996 Received: from audumla.students.wisc.edu for nash@chem.wisc.edu by www.ccl.net (8.6.10/950822.1) id OAA11226; Wed, 24 Jan 1996 14:14:21 -0500 Received: from caseyir by audumla.students.wisc.edu; id NAA130594; 8.6.9W/42; Wed, 24 Jan 1996 13:14:11 -0600 Date: Wed, 24 Jan 1996 13:14:11 -0600 Message-Id: <199601241914.NAA130594@audumla.students.wisc.edu> X-Sender: jrnash@students.wisc.edu (Unverified) X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: CHEMISTRY@www.ccl.net From: "John R. Nash" Subject: From one structure to another I am seeking a utility that will take as input the cartesian coordinates of compounds A and B and generate x number of intermediate structures in between the two by interpolation (i.e. morphing from one structure to the other). I know that some packages will do this sort of thing for "linear synchronous transit" calculations, but I need the input files for a computation where this is not included. (The molecule is way too big for GAUSSIAN... could the program perhaps be convinced to calculate the coordinates w/o running the qm calculation on them?) This seems like an simple enough utility to write, but my guess is that it must have been done by someone... Thanks in advance! -john nash -==-John R. Nash-==-nash@chem.wisc.edu-==-Dept of Chemistry, UW-Madison-==- From leesuyon@rikkyo.ac.jp Wed Jan 24 23:21:57 1996 Received: from ax252.rikkyo.ac.jp for leesuyon@rikkyo.ac.jp by www.ccl.net (8.6.10/950822.1) id XAA21115; Wed, 24 Jan 1996 23:08:33 -0500 Received: from ax251 (ax251 [150.93.16.251]) by ax252.rikkyo.ac.jp (8.6.8/3.4Wbeta3-ax252_01-00) with SMTP id MAA00118 for ; Thu, 25 Jan 1996 12:50:09 +0900 From: Suyon Ri Received: by ax251 (1.38.193.4/3.4Wbeta3) id AA23141; Thu, 25 Jan 1996 12:49:40 +0900 Date: Thu, 25 Jan 1996 12:49:40 +0900 Message-Id: <9601250349.AA23141@ax251> To: chemistry@www.ccl.net I send the "add me"mail yesterday. In there,I mistake the announcement of my address. My address is not "lee@rikkyo.ac.jp" My address is "leesuyon@rikkyo.ac.jp". please change the my address. sorry.