From kjalkan@ncsa.uiuc.edu Tue Nov 2 12:46:44 1993 Received: from newton.ncsa.uiuc.edu for kjalkan@ncsa.uiuc.edu by www.ccl.net (8.6.1/930601.1506) id MAA07214; Tue, 2 Nov 1993 12:27:51 -0500 Received: from space.ncsa.uiuc.edu by newton.ncsa.uiuc.edu with SMTP id AA11372 (5.65a/IDA-1.4.2 for chemistry@ccl.net); Tue, 2 Nov 93 11:27:18 -0600 Received: by space.ncsa.uiuc.edu (4.1/NCSA-4.1) id AA22604; Tue, 2 Nov 93 11:23:52 CST Date: Tue, 2 Nov 93 11:23:52 CST From: kjalkan@ncsa.uiuc.edu ( Karl James Jalkanen) Message-Id: <9311021723.AA22604@space.ncsa.uiuc.edu> To: chemistry@ccl.net Subject: Restart of opt=calcfc job which crashed due to power fail in hessian step Forwarding: Mail from 'MAILER-DAEMON@ncsa.uiuc.edu (Mail Delivery Subsystem)' dated: Tue, 2 Nov 93 11:10:24 CST Cc: kjalkan@ncsa.uiuc.edu Status: R Gaussian Guru's: Is there anyway to restart an analytical hessian calculation(opt=calcfc) if the machine goes down due to a power outage(IBM RISC 6000). All of the files were saved and the scf=direct option was used. The job had used a large amount of cpu which I would like to salvage if possible. The job was in the process of calculating the hessian. This is what was at the end of the output file: (Enter /fmcusr/gaussian/g92/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Requested convergence is 1.0D-06 RMS, and 1.0D-05 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. MDV= 24000000 MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 69 IRICut= 34 DoRegI=T DoRafI=T ISym2E=2 JSym2E=2. Integrals replicated using symmetry in FoFDir. There are 138 degrees of freedom in the 1st order CPHF. 135 vectors were produced by pass 0. AX will form 68 AO Fock derivatives at one time. 135 vectors were produced by pass 1. 135 vectors were produced by pass 2. 135 vectors were produced by pass 3. Thanks in advance. karl jalkanen From hogue@canada.den.mmc.com Tue Nov 2 13:47:22 1993 Received: from canada.den.mmc.com for hogue@canada.den.mmc.com by www.ccl.net (8.6.1/930601.1506) id NAA07625; Tue, 2 Nov 1993 13:17:04 -0500 Received: by canada.den.mmc.com (4.1/1.34.a) id AA00560; Tue, 2 Nov 93 11:16:32 MST Date: Tue, 2 Nov 93 11:16:32 MST From: hogue@canada.den.mmc.com (Pat Hogue 1-2183) Message-Id: <9311021816.AA00560@canada.den.mmc.com> To: chemistry@ccl.net Subject: XPS binding energies Status: R Does anyone out there have, or know where to get, the X-ray photoelectron binding energirs for these species: FeF, FeF2, FeF3 and AlF, AlF2, AlF3, AlF63- ? Thanks Pat Hogue From rs0thp@RohmHaas.Com Tue Nov 2 16:48:25 1993 Received: from monte.br.RohmHaas.Com for rs0thp@RohmHaas.Com by www.ccl.net (8.6.1/930601.1506) id PAA09467; Tue, 2 Nov 1993 15:47:41 -0500 Received: by monte.br.RohmHaas.Com (AIX 3.2/UCB 5.64/4.03) id AA17966; Tue, 2 Nov 1993 15:46:49 -0500 From: rs0thp@RohmHaas.Com (Dr. Tom Pierce) Message-Id: <9311022046.AA17966@monte.br.RohmHaas.Com> Subject: Rayleigh Scattering To: chemistry@ccl.net Date: Tue, 2 Nov 1993 15:46:49 +22305350 (EST) X-Mailer: ELM [version 2.4 PL13] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 721 Status: R Dear Folks, I've searched the 'net over and couldn't find optical modeling software anywhere. I read sci.optics, but it seems to stay around experiments and not simulations. In specific, I am looking for ftp-able (preferably) software that computes Rayleigh Lightscattering intensities as a function of density gradients and refractive indicies. Comments anyone? Ftp sites, references? *good* commercial software even? This is probably related to nonlinear optics simulations...?? Thanks in advance. -- Sincerely, Thomas Pierce, Address: THPierce@RohmHaas.Com - Computational Chemist, Comp. Appl. Res. Official Disclaimer:"The opinions expressed are those of the writer and not the Rohm and Haas Company." From sliu@mastermodel.ps.uci.edu Tue Nov 2 18:46:48 1993 Received: from mastermodel.ps.uci.edu for sliu@mastermodel.ps.uci.edu by www.ccl.net (8.6.1/930601.1506) id SAA10999; Tue, 2 Nov 1993 18:03:46 -0500 Received: from localhost.ps.uci.edu by mastermodel.ps.uci.edu (920330.SGI/5.17) id AA05857; Tue, 2 Nov 93 15:03:44 -0800 Message-Id: <9311022303.AA05857@mastermodel.ps.uci.edu> To: chemistry@ccl.net Subject: Mac that reads postscript Date: Tue, 02 Nov 93 15:03:41 -0800 From: Song Liu Status: R Dear Netter : Does anyone know any Macintosh packages that read black & white postscript files created from any UNIX machine? Song Liu Chemistry, UC Irvine