From owner-chemistry@ccl.net Wed Dec 13 10:43:32 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id KAA00382; Wed, 13 Dec 1995 10:40:04 -0500 Received: from WAPinorg.chemie.uni-halle.de for guest@WAPinorg.chemie.uni-halle.de by bedrock.ccl.net (8.7.1/950822.1) id KAA14451; Wed, 13 Dec 1995 10:39:51 -0500 (EST) Received: by WAPinorg.chemie.uni-halle.de (940816.SGI.8.6.9/940406.SGI.AUTO) for chemistry@ccl.net id QAA13248; Wed, 13 Dec 1995 16:11:32 +0100 Date: Wed, 13 Dec 1995 16:11:32 +0100 From: guest@WAPinorg.chemie.uni-halle.de (Guest Account) Message-Id: <199512131511.QAA13248@WAPinorg.chemie.uni-halle.de> To: chemistry@ccl.net Subject: CCL:MOLPRO94 question Dear MOLPRO94-user, maybe this is a rather simple question, but i can't find any way to exclude/discard some high-lying orbitals from the orbital space in a simple one-determinant approach ( cisd, cepa, ...) by using MOLPRO94. Of course I find the way to specify the occupation pattern in the reference configurations for a multi-determinant approach, but also no way to restrict the external orbital space in a MR-CI calculation. My primary interest is in restricting the orbital space in simple single determinant calculations, based on the HF solution. Any suggestions or hints or a sample input (maybe water or so) are highly appreciated. Regards Ariane From jkong@is.dal.ca Wed Dec 13 13:28:33 1995 Received: from is.dal.ca for jkong@is.dal.ca by www.ccl.net (8.6.10/950822.1) id NAA03754; Wed, 13 Dec 1995 13:17:34 -0500 Received: by is.dal.ca (AIX 3.2/UCB 5.64/4.03) id AA126381; Wed, 13 Dec 1995 14:18:07 -0400 Date: Wed, 13 Dec 1995 14:18:07 -0400 (AST) From: Jing Kong To: CCL Subject: Sanibel Symposium and roommate Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters, I am going to the Sanibel Symposium next Feb. and so are many people on this net, I guess. In order to save some expansive US $$ I am looking for a roommate to share a room at the Ponce de Leon Resort. I will arrive on Feb.23 and leave on Mar.4. It may sound too early to do this but you have to book the room before the conference starts anyways. (The deadline for booking is Jan.12 in order to ensure the availability and the printed rates). BTW, I am a male. Thanks. Jing From laaksone@csc.fi Wed Dec 13 16:13:36 1995 Received: from voxopm.csc.fi for laaksone@csc.fi by www.ccl.net (8.6.10/950822.1) id QAA06150; Wed, 13 Dec 1995 16:12:28 -0500 Received: (from laaksone@localhost) by voxopm.csc.fi (8.6.12/8.6.11+CSC-2.0) id XAA12287; Wed, 13 Dec 1995 23:12:27 +0200 Content-Transfer-Encoding: 8bit Date: Wed, 13 Dec 1995 23:12:26 +0200 (EET) From: Leif Laaksonen To: chemistry@www.ccl.net Subject: MD on a MPP machine Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL members, Our computer center will receive a Cray T3E computer next spring. What I'm now interested in is to get a picture about the available computational chemistry software already available or in the pipleine for this MPP machine. Yes, I have seen announcements by Cray but I would like to get an idea about the real situation from the developers. I would also like to know your opinion about the different message passing library you have used (PVM/MPL/MPI/LINDA...). I'm very interested in parallel molecular dynamics codes. The very broad MD user community at CSC has to be provided a path to exploit the new resources. Yes, I had an other question. I know that several MD programs claim that they can use for example CHARMM or Discover forcefields but does this mean that these programs generate the same trajectories as I would get using CHARMM or Discover (using the same cut offs, periodicity ...)? I would not like to end up in a situation where I have to tell the customers that they now have to recalculate everything from the beginning! I will of course summarize your response. Yours, -leif laaksonen ------------------------------------------------------------------- Leif Laaksonen | Center for Scientific Computing | Phone: 358 0 4572378 P.O. Box 405 | Mobile: 358 400425203 FIN-02101 Espoo | Telefax: 358 0 4572302 FINLAND | Mail: Leif.Laaksonen@csc.fi ---------URL: http://laaksonen.csc.fi/leif.laaksonen.html---------- Tried to save the trees. Bought a plastic bag. The bottom fell out. It was a piece of crap. N. Young ------------------------------------------------------------------- From owner-chemistry@ccl.net Wed Dec 13 22:43:41 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id WAA10941; Wed, 13 Dec 1995 22:32:48 -0500 Received: from inetnif.niftyserve.or.jp for JDA03546@niftyserve.or.jp by bedrock.ccl.net (8.7.1/950822.1) id WAA21124; Wed, 13 Dec 1995 22:32:44 -0500 (EST) Received: by inetnif.niftyserve.or.jp (8.6.9+2.4W/3.3W8-950117-Mail-Gateway) id MAA17221; Thu, 14 Dec 1995 12:33:48 +0900 Message-Id: <199512140333.MAA17221@inetnif.niftyserve.or.jp> Date: Thu, 14 Dec 1995 12:31:00 +0900 From: "JDA03546@niftyse" Subject: RE:UHF v.s. ROHF To: chemistry@ccl.net >Dear all, >I'm calculating some open shell systems with gaussian 94. >I've been using UHF but since my systems are suffering from the >terrible spin contaminations, I'm considering to use ROHF. > >Anyway, I just tested with the simplest case, dissociated H2. >I set the atomic distance 5A and calculated with both UHF and ROHF. >The total energy and MO coeff. were equal. (Large output part was snipped.) I posted this yesterday and have already received some replies. I really appreciate those who responded! I'm sorry that I forgot to say an important thing. Since my purpose is to compare UHF and ROHF, the system has to be open shell. So the calculation was done in triplet state and both UHF and ROHF gave the S**2 value exactly 2. I'll summarize the answers. Thank you. ** JDA03546@niftyserve.or.jp/Kazuo Teraishi <12/14 09:38> **