From jkl@ccl.net Fri Sep 23 23:59:54 1994 Received: from hawkeye.ccl.net for jkl@ccl.net by www.ccl.net (8.6.9/930601.1506) id XAA16639; Fri, 23 Sep 1994 23:19:18 -0400 From: Jan Labanowski Received: for jkl@ccl.net by hawkeye.ccl.net (8.6.9/920428.1525) id XAA13400; Fri, 23 Sep 1994 23:19:18 -0400 Date: Fri, 23 Sep 1994 23:19:18 -0400 Message-Id: <199409240319.XAA13400@hawkeye.ccl.net> To: chemistry@ccl.net Subject: Thomas equation? Cc: jkl@ccl.net, wangxl@bepc2.ihep.ac.cn Posting to the list for Prof. Yi-Tian Gao *************************************************************************** SUBJECT: ION-EXCHANGE Please directly reply to: wangxl@bepc2.ihep.ac.cn *************************************************************************** Dear Chemists: I post this question to request your help. 50 years ago, H. C. Thomas published a paper titled ``Heterogeneous Ion Exchange in a Flowing System'', J. Amer. Chem. Soc., Volume 66 (1944) 1664- 1666. On the Thomas equation, the most recent paper we have seen is R. R. Rosales, Stud. Appl. Math., Volume 59 (1978), 117-151. The Thomas equation is mathematically interesting to my wife (Bo Tian, an associate professor of computer sciences at Lanzhou University). Could you kindly give us some information on the chemical developments or changes on top of the Thomas theory since 1978? A few words of comments or a small list of reference papers would be just wonderful. Thank you a million. Yi-Tian Gao Professor of Physics, Lanzhou University P.S. I am not able to become subscribed to the list. Please *directly* reply to WANGXL@BEPC2.IHEP.AC.CN From san@mbu.iisc.ernet.in Sat Sep 24 08:00:09 1994 Received: from sangam.ncst.ernet.in for san@mbu.iisc.ernet.in by www.ccl.net (8.6.9/930601.1506) id HAA19462; Sat, 24 Sep 1994 07:02:03 -0400 From: Received: from soochak.ncst.ernet.in (soochak.ncst.ernet.in [144.16.11.100]) by sangam.ncst.ernet.in (8.6.8.1/8.6.6) with ESMTP id QAA00941 for ; Sat, 24 Sep 1994 16:31:18 +0500 Received: from nic.iisc.ernet.in (twisha.ece.iisc.ernet.in [144.16.64.4]) by soochak.ncst.ernet.in (8.6.8.1/8.6.5) with SMTP id QAA06802 for ; Sat, 24 Sep 1994 16:30:09 +0530 Received: by nic.iisc.ernet.in (ERNET-IISc/AT&T UNIX SYS V.3.2) id AA27652; Sat, 24 Sep 94 16:32:05 EST Date: Sat, 24 Sep 94 16:32:05 EST Message-Id: <9409242132.AA27652@nic.iisc.ernet.in> Received: by vigyan.iisc.ernet.in (smail2.3) id AA19606; 24 Sep 94 16:04:10 EST (Sat) To: vigyan!chemistry@ccl.net Subject: MD calculations & uncertainity Principle Dear DR. Ross underhill, your question is very pertinent to all the people doing computational chemistry and the methods currently available i know too little to express my own opinion in this matter, however I request you to summarize all the responses to net as you migth get in the coming days from experienced people. sandeep kumar From bryan@chem.columbia.edu Sat Sep 24 17:00:08 1994 Received: from cucbs.chem.columbia.edu for bryan@chem.columbia.edu by www.ccl.net (8.6.9/930601.1506) id QAA24393; Sat, 24 Sep 1994 16:30:01 -0400 Received: by cucbs.chem.columbia.edu id AA10021 (5.65c/IDA-1.4.4 for chemistry@ccl.net); Sat, 24 Sep 1994 16:34:03 -0400 Date: Sat, 24 Sep 1994 16:34:03 -0400 From: netraM nayrB Message-Id: <199409242034.AA10021@cucbs.chem.columbia.edu> To: chemistry@ccl.net Subject: MO vis. program needed At the Washington D.C. ACS meeting in August I heard a Dr. D. L. Lichtenberger from the University of Arizona speak in the "Bonding Models in Chemistry" session. After the talk he mentioned that he had a program which people could get via ftp which allowed them to visualize Molecular Orbitals, maybe as bonding contours or something. Unfortunately, I got distracted and never got the ftp address or his email address. Does anyone know which program this might be and/or what the ftp site address is? The program I'm using, PSGVB, can output MOs in Gaussian 92 format so if you know of other freeware or shareware programs which can take MOs in a G92 format and display them graphically, that would be great too. Platforms of interest are SGI, IBM RS/6000, and Sun. Thanks in advance and please email any reponses to bryan@chem.columbia.edu. I will post a summary if desired. Bryan