From jkl@ccl.net Mon Aug 14 10:32:56 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950810.1506) id KAA14682; Mon, 14 Aug 1995 10:32:37 -0400 Received: from www.hyper.com for ostlund@hyper.com by bedrock.ccl.net (8.6.10/930601.1506) id KAA20525; Mon, 14 Aug 1995 10:32:31 -0400 Received: from neil.hyper.com (neil.hyper.com [204.50.3.218]) by www.hyper.com (8.6.9/8.6.9) with SMTP id MAA22603 for ; Fri, 11 Aug 1995 12:51:08 -0400 Date: Fri, 11 Aug 1995 12:51:08 -0400 Message-Id: <199508111651.MAA22603@www.hyper.com> X-Sender: ostlund@mailhost.hyper.com X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: ostlund@hyper.com (Neil S. Ostlund) Subject: Szabo and Ostlund book In response to the following query from Stephan Sauer: > I am desperately looking for some copies of the book > "Modern Quantum Chemistry, Introduction to Advanced Electronic Structure > Theory" by Attila Szabo and Neil S. Ostlund. > It is, as far as I was told, out of print right now. Nevertheless I would > need to get some copies for my students. So, if someone out there has seen > it in a book shop or has one which he/she would like to sell, please let > me know. Our book is indeed out of print and I have no idea where one could get copies. The good news is that it will be reprinted as a Dover paperback which will make it less expensive for students and keep it around for a while. the Dover edition is due next spring or summer. As an aside, Atilla Szabo and I have negotiated with Dover that we are allowed to create a new edition (the third edition) of the book, provided 50% or more of the book is new material. This might not be hard since the first draft of the book was in 1976! Neither Attila nor I have the time nor incentive to revise the book so the only course that makes sense is to find a third author to take responsibility for the third edition. This person should be a pretty senior person who has our confidence and a very thorough background in theoretical quantum chemistry. If there are such people lurking out there who are crazy enough to want to explore this, please contact either Attila (NIH, Bethesda) or I about the possibility of joining us as an author of a new edition. Neil ------------------------ Neil S. Ostlund President and CEO Hypercube, Inc. 419 Phillip St. Waterloo, Ontario, Canada 1-519-725-4040 (Tel) 1-519-725-5193 (Fax) ostlund@hyper.com http://www.hyper.com From rivelino@ufba.br Mon Aug 14 11:02:56 1995 Received: from canudos.ufba.br for rivelino@ufba.br by www.ccl.net (8.6.10/950810.1506) id KAA14861; Mon, 14 Aug 1995 10:54:46 -0400 Received: by canudos.ufba.br (AIX 3.2/UCB 5.64/4.03) id AA12079; Mon, 14 Aug 1995 11:40:37 -0300 Date: Mon, 14 Aug 1995 11:40:36 -0300 (GRNLNDST) From: Roberto Rivelino de Melo Moreno X-Sender: rivelino@canudos.ufba.br To: banban@ufba.br Cc: chemistry@www.ccl.net, jkl@ccl.net Subject: Re: CCL:CCL changes address In-Reply-To: <199508111913.PAA01311@krakow.ccl.net> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Fri, 11 Aug 1995, Jan Labanowski wrote: > Dear Netters, > > There was a small (for those who know, it was not small) change in > the CCL addressing. The CCL runs now on a separate machine: www.ccl.net > and its archive, Web, gopher, Mailserv are also located there. > This machine has some other names, but please call it www.ccl.net. > So all addresses now should explictitly be related to www.ccl.net, e.g.: > chemistry@www.ccl.net > chemistry-request@www.ccl.net > chemistry-search@www.ccl.net > mailserv@www.ccl.net > My address, however, stays: jkl@ccl.net. Also the gopher, Web, and ftp > should be referenced as www.ccl.net. For example: > http://www.ccl.net/chemistry.html > gopher www.ccl.net 73 > ftp www.ccl.net > > I am now fixing docs, but if you see something, please let me know. > While old stuff should work for a while, the new stuff should be used from > now on. > > Please report problems. The whole setup is still quite new and we discover > glitches every moment. So help us to find more... > Yes, I know, in theory it should work {:-)} as F2 molecule in UHF... > > Thank you for your patience. > > Jan Labanowski > CCL Coordinator > jkl@ccl.net > -- > Dr. Jan K. Labanowski, Senior Research/Supercomputer Scientist/Specialist, etc. > Ohio Supercomputer Center, 1224 Kinnear Rd, Columbus, OH 43212-1163 > ph:(614)-292-9279, FAX:(614)-292-7168, E-mail: jkl@ccl.net JKL@OHSTPY.BITNET > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: jkl@ccl.net > -- Original Sender From: Address: jkl@ccl.net > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > From sschulz@chemie.fu-berlin.de Mon Aug 14 17:03:01 1995 Received: from weasel.chemie.fu-berlin.de for sschulz@chemie.fu-berlin.de by www.ccl.net (8.6.10/950810.1506) id RAA27763; Mon, 14 Aug 1995 17:01:23 -0400 Message-Id: <199508142101.RAA27763@www.ccl.net> Received: by weasel.chemie.fu-berlin.de (1.37.109.16/16.2) id AA087034082; Mon, 14 Aug 1995 23:01:22 +0200 From: Stefan Schulz Subject: MOLPRO_94 BASIS SETS To: chemistry@www.ccl.net Date: Mon, 14 Aug 95 23:01:22 MESZ X-Hpvue$Revision: 1.8 $ Mime-Version: 1.0 Content-Type: Message/rfc822 X-Vue-Mime-Level: 4 Mailer: Elm [revision: 70.85] Hi CCLers, today I have come across the MOLPRO-94 program which seems to provide extensive treatment of the electron correlation problem through multiconfiguration-reference CI wavefunctions. After running some rather small jobs to get familiar with this program I wanted to use some arbitrary basis sets and contractions, but did not succeed. Can somebody out there send me a really small chunk of input as an example of how to define your own primitives and contractions within the MOLPRO-94 package ? Though the syntax for this kind of input is in principle described in chapter 10 of the manual I probably would find my mistake much faster if I could take a glance at some real life example. Thanks in advance Regards Stefan -- =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= | | Stefan Schulz | | sschulz@chemie.fu-berlin.de | FU Berlin - Theoretical Chemistry | | Tel. ++49/30/838 5384 (2351) | Takustrasse 3 | | FAX. ++49/30/838 4792 | D-14195 Berlin | =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=