From ccl@www.ccl.net Fri Jan 24 11:18:34 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id KAA09355; Fri, 24 Jan 1997 10:58:07 -0500 (EST) Received: from smaug.physics.mun.ca for uli@smaug.physics.mun.ca by bedrock.ccl.net (8.8.3/950822.1) id KAA00128; Fri, 24 Jan 1997 10:57:59 -0500 (EST) Received: by smaug.physics.mun.ca (940816.SGI.8.6.9/911001.SGI) id MAA08373; Fri, 24 Jan 1997 12:28:38 -0330 Date: Fri, 24 Jan 1997 12:28:38 -0330 (NST) From: Uli Salzner To: ccl Subject: g94/DFT Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi everybody, using the DFT user defined methods in G94, user's reference p.61-62, I am trying to construct something like a half/half functional. From the B3LYP description (p.61) I gather the coefficients to be: 0.8 for Slater, 0.2 for HF, 0.72 for Becke, 0.19 for VWN, and 0.81 for LYP. If I transfer this to the formula below I get: P1=1.0, P2=0.2, P3=0.72, P4=0.8, P5=0.81, and P6=0.19 According to the B3LYP example on p. 62 the coefficients should be: P1=1.0, P2=0.8, P3=0.2, P4=0.72, P5=0.19, and P6=0.81 My question is, have I mixed up something or is there a problem with this example? Since it would lead to fatal errors, if I got these coefficients mixed up, I would be very grateful for commends. Thanks in advance, Uli Ulrike Salzner Department of Chemistry Memorial University of Newfoundland St. Johns, NF A1B 2N5 Canada Tel.: (709) 737-2151 Email:uli@smaug.physics.mun.ca From L330%SUEARN2.BITNET@mps.ohio-state.edu Fri Jan 24 15:18:34 1997 Received: from phyas1.mps.ohio-state.edu for L330%SUEARN2.BITNET@mps.ohio-state.edu by www.ccl.net (8.8.3/950822.1) id OAA20251; Fri, 24 Jan 1997 14:23:49 -0500 (EST) From: Received: from SUEARN2.BITNET (MAILER@SUEARN2) by MPS.OHIO-STATE.EDU (PMDF V5.0-6 #15327) id <01IELEMJE28W8WXEA3@MPS.OHIO-STATE.EDU> for CHEMISTRY@www.ccl.net; Fri, 24 Jan 1997 14:22:48 -0500 (EST) Date: Fri, 24 Jan 1997 22:18 +0000 (MSK) Subject: G-94 time for DEC Alpha / HP server To: CHEMISTRY@www.ccl.net Message-id: <01IELEMJFJXU8WXEA3@MPS.OHIO-STATE.EDU> Content-transfer-encoding: 7BIT Sorry, do somebody know the G-94 test 178 run times for DEC Alpha 8200/8400 ( any frequency ) and HP server S - class , especially for more than one processor . Nick From walt@panix.com Fri Jan 24 15:46:50 1997 Received: from panix3.panix.com for walt@panix.com by www.ccl.net (8.8.3/950822.1) id OAA21252; Fri, 24 Jan 1997 14:53:04 -0500 (EST) Received: from localhost (walt@localhost) by panix3.panix.com (8.8.4/8.7/PanixU1.3) with SMTP id OAA04307; Fri, 24 Jan 1997 14:52:55 -0500 (EST) Date: Fri, 24 Jan 1997 14:52:55 -0500 (EST) From: Walter Polkosnik To: Gabriel Berriz cc: chemistry@www.ccl.net Subject: Re: CCL:Quanta, Alphas & Xterms (Was: "Running Quanta remotely" & "Quanta on AlphaStation clones?") In-Reply-To: <9701241439.AA24925@chasma.harvard.edu> Message-ID: Errors-To: walt@panix.com MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Fri, 24 Jan 1997, Gabriel Berriz wrote: > > This sure is a confusing issue. I recall hearing before something > like what you write here, and I have had some e-mail responses along > the same lines as yours, but below are a couple excerpts from e-mail > sent to me by two different MSI folks in response to this CCL query: > > As far as running Quanta remotely, this can *not* be done using > X emulation. We had, at some time in the past, done some work > running Quanta with DGL, and the core visualization seemed to > run fine, but it was quite slow, and there were difficulties with > a lot of the more expert functions. > > ...QUANTA will not work over X, it requires local graphics > hardware. > I was responding with my experience with earlier verions of Quanta, I wasn't aware they removed this facility in the latest version. I don't remeber any difficulties with the 'expert' functions (whatever they are), but I do remeber it being slow at times, mainly when accessing it from another building - but this was probably due to the network. Whenever I was on the local ethernet segment things didn't seem much slower at all. It's too bad it's not supported at all anymore, it's very useful to be able to do things remotely at times. In fact, I know a lab which has gone over to exactly your scheme (servers + X terminals), but fortunately they use other software. -- Walter Polkosnik walt@panix.com Physics Department http://www.physics.qc.edu/~walt Queens College, City University of New York (718)-997-3364 voice Credo quia absurdum est. (718)-997-3349 fax From ccl@www.ccl.net Fri Jan 24 22:18:38 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id VAA22912; Fri, 24 Jan 1997 21:34:26 -0500 (EST) Received: from panix3.panix.com for walt@panix.com by bedrock.ccl.net (8.8.3/950822.1) id VAA18361; Fri, 24 Jan 1997 21:34:24 -0500 (EST) Received: from localhost (walt@localhost) by panix3.panix.com (8.8.4/8.7/PanixU1.3) with SMTP id VAA09701 for ; Fri, 24 Jan 1997 21:34:26 -0500 (EST) Date: Fri, 24 Jan 1997 21:34:26 -0500 (EST) From: Walter Polkosnik To: chemistry@ccl.net Subject: Quanta and X terminals Message-ID: Errors-To: walt@panix.com MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Fri, 24 Jan 1997, Dr. David N. Haney wrote: > > Of course, this is the whole point of X-windows. I have run Quanta in > > essentially this manner. You may want to worry about speed of the net > > connections between the server and X-terminals (graphics updating can be > > slow depending on the network). > > I don't think this works unless you are running on a DGL machine thru X. > If you try this from a PC (no DGL) then you get lots of DGL errors. Perhaps > this is not the case with the Alpha version of Quanta. > Yes, I forgot to add that whatever X terminals you use have to support DGL. I haven't found a PC X server that supports it yet either. -- Walter Polkosnik walt@panix.com Physics Department http://www.physics.qc.edu/~walt Queens College, City University of New York (718)-997-3364 voice Credo quia absurdum est. (718)-997-3349 fax