From chemistry-request@ccl.net Mon Jun 8 01:52:51 1992 Date: Mon, 8 Jun 92 12:11:34 WST From: mark@crystal.uwa.oz.AU (Mark C Favas) Subject: CADPAC on RISC machines... To: chemistry@ccl.net Status: R We have the Cambridge Analytical Derivatives Package CADPAC 4.0S, Convex Version March 1988 which we used to run on our Sun 3/280 machines. These have now been retired, and we would like to run CADPAC on the replacement machines, HP 9000/720's. I have tried, and failed, to get this version of CADPAC to run on the following list of machines: Sun SPARCstation 1 & 2, Silicon Graphics 4D25S, DECstation 5000/25 and Hewlett Packard 9000/720. The common denominator for all these is that they are RISC machines (I know, I may be clutching at straws here). Has anyone out there got CADPAC to run successfully on RISC machines? Any/all suggestions/war stories gratefully received! Thanks in advance, Mark -- Email - mark@crystal.uwa.oz.au ,-_|\ Mark C Favas phone - +61 9 380 3482 / \ Department of Chemistry fax - +61 9 380 1005 *_,-._/ University of Western Australia v From chemistry-request@ccl.net Mon Jun 8 13:01:24 1992 Date: Mon, 8 Jun 92 14:59:24 GMT From: "James P. Schmidt" Subject: NBO 3.0 To: CHEMISTRY@ccl.net Status: R I would like to reiterate and expound upon my request of last week for information about NBO 3.0. The program I am looking for is NBO 3.0 (Natural Bond Orbital / Natural Population Analysis / Natural Localized Molecular Orbital Programs ) authored by Glendening, Reed, Carpenter and Weinhold. I have been using this program as it is supplied as an undocumented feature in Gaussian 90 and would like to able to implement it with Ampac. I would appreciate any information as to how I can obtain this program. Jim Schmidt University of Rochester Pharmacology Dept. jims@duce.medicine.rochester.edu From chemistry-request@ccl.net Mon Jun 8 13:23:17 1992 Date: Mon, 8 Jun 1992 10:35 EST From: "THE LESSON OF THE PAST WHERE LEARNED WITH WORKERS BLOOD, FOR WAR HAS ALLWAS BEEN THE BOSSES WAY SIR" To: chemistry@ccl.net Status: R Hello, I'm an undergraduate doing summer research at Ball State. I was wondering If there was anyone who reads this list who could help me with some advice on how to do singlet calculations in gaussian 80. I'm interfacing with it through sybyl ( we're on a vax running vms) and am suffering from a critical lack of documentation. Thank you 00s0davis@bsuvc.bsu.edu Spencer Davis From chemistry-request@ccl.net Mon Jun 8 13:51:06 1992 Date: Mon, 8 Jun 1992 10:42 EST From: "THE LESSON OF THE PAST WHERE LEARNED WITH WORKERS BLOOD, FOR WAR HAS ALLWAS BEEN THE BOSSES WAY SIR" Subject: corection To: chemistry@ccl.net Status: R In my last post I stated that I was haveing problems doing singlet calculations, this is not corect. I'm having problems doing single point calculations. Any and all help is appricatied. Spencer From chemistry-request@ccl.net Mon Jun 8 01:37:37 1992 Received: from ohstpy.mps.ohio-state.edu for jkl by oscsunb.ccl.net (5.65c/pl1+KVa/920330.1102) id AA21057; Mon, 8 Jun 1992 01:37:31 -0400 Received: from oscsunb.ccl.net by MPS.OHIO-STATE.EDU (PMDF #12887) id <01GKYD5Q3UYO9X3NLF@MPS.OHIO-STATE.EDU>; Mon, 8 Jun 1992 01:39 EDT Received: for jkl@ohstpy.mps.ohio-state.edu by oscsunb.ccl.net (5.65c/pl1+KVa/920330.1102) id AA20551; Mon, 8 Jun 1992 00:53:10 -0400 Received: from nematic.kent.edu by oscsunb.ccl.net (5.65c/pl1+KVa/920330.1102) id AA20164; Mon, 8 Jun 1992 00:20:35 -0400 Received: by nematic.kent.edu (4.0/25-eef) id AA04052; Mon, 8 Jun 92 00:14:13 EDT Date: Mon, 8 Jun 92 00:14:13 EDT From: "Michael A. Lee" Subject: Success - Jan Sender: chemistry-request@ccl.net To: chemistry@ccl.net Errors-To: owner-chemistry@ccl.net Message-Id: <9206080414.AA04052@nematic.kent.edu> X-Envelope-To: jkl@ccl.net Precedence: bulk Status: R Jan Labanowski, Your last e-mail about the chemistry list prompted me to realize that it has probably been too long since many of us have expressed our appreciation for your creation and continued care of the mailing list. It has been an enormous success from its inception and I know that its continued success depends on a lot of background work and daily attention >from you. So, Thanks for the work, ideas and management skill. It has contributed a lot to my awareness of ideas outside of my specialty. I think many others have similar reasons for appreciation. Mike Lee Kent State PS: We must be approaching some sort of anniversary soon. Which one? Should we have a party?