From owner-chemistry@ccl.net Tue Dec 19 04:04:19 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id DAA02198; Tue, 19 Dec 1995 03:54:28 -0500 Received: from uniwa.uwa.edu.au for mw@crystal.uwa.edu.au by bedrock.ccl.net (8.7.1/950822.1) id DAA09246; Tue, 19 Dec 1995 03:54:25 -0500 (EST) Received: from graf.crystal.uwa.edu.au (graf.crystal.uwa.edu.au [130.95.232.1]) by uniwa.uwa.edu.au (8.6.11/8.6.9) with SMTP id QAA23731 for ; Tue, 19 Dec 1995 16:54:20 +0800 Received: from pack.crystal.uwa.edu.au by graf.crystal.uwa.edu.au with SMTP (5.61+IDA+MU) id AA13189; Tue, 19 Dec 1995 18:11:45 +0800 From: mw@crystal.uwa.edu.au (Magda Wajrak) Message-Id: <9512190842.AA11979@pack.crystal.uwa.edu.au> Subject: IRC - G92? To: CHEMISTRY@ccl.net Date: Tue, 19 Dec 95 16:42:42 WST Mailer: Elm [revision: 70.85] Dear Gaussian users, I am using G92/DFT program and I want to run an IRC job using cartesian coordinates as my geometry input. Can I do that? >From reading the manual it seems I can just by using the keyword 'Cartesian' with the IRC command, but when I try to run such job, it collapses saying that there are no paremeters to optimize. Could you please tell me what I am doing wrong and how to run such job, below is my input file: $ RunGauss %chk=ct.2chk #P mp2=full/gen 6d SCFConv=6 SCFCyc=200 SCF=Direct IRC=(ReadCartesianFC, Cartesian, MaxPoints=10, StepSize=1) OPTCyc=50 guess=check 1,4-isomer chair singlet mp2 irc job 0 1 ***geometry**** ***basis set*** Thank you very much for your help. Magda Wajrak (mw@crystal.uwa.edu.au) From mw@crystal.uwa.edu.au Tue Dec 19 05:04:20 1995 Received: from uniwa.uwa.edu.au for mw@crystal.uwa.edu.au by www.ccl.net (8.6.10/950822.1) id FAA02581; Tue, 19 Dec 1995 05:02:05 -0500 Received: from graf.crystal.uwa.edu.au (graf.crystal.uwa.edu.au [130.95.232.1]) by uniwa.uwa.edu.au (8.6.11/8.6.9) with SMTP id SAA28005 for ; Tue, 19 Dec 1995 18:01:58 +0800 Received: from pack.crystal.uwa.edu.au by graf.crystal.uwa.edu.au with SMTP (5.61+IDA+MU) id AA13559; Tue, 19 Dec 1995 19:19:19 +0800 From: mw@crystal.uwa.edu.au (Magda Wajrak) Message-Id: <9512190950.AA12137@pack.crystal.uwa.edu.au> Subject: IRC - G92? To: CHEMISTRY@www.ccl.net Date: Tue, 19 Dec 95 17:50:16 WST Mailer: Elm [revision: 70.85] Dear Gaussian users, I am using G92/DFT program and I want to run an IRC job using cartesian coordinates as my geometry input. Can I do that? >From reading the manual it seems I can just by using the keyword 'Cartesian' with the IRC command, but when I try to run such job, it collapses saying that there are no paremeters to optimize. Could you please tell me what I am doing wrong and how to run such job, below is my input file: $ RunGauss %chk=ct.2chk #P mp2=full/gen 6d SCFConv=6 SCFCyc=200 SCF=Direct IRC=(ReadCartesianFC, Cartesian, MaxPoints=10, StepSize=1) OPTCyc=50 guess=check ***title**** ***geometry**** ***basis set**** Thank you very much for your help. Magda Wajrak (mw@crystal.uwa.edu.au) From PUCHTA@anorganik.chemie.uni-erlangen.de Tue Dec 19 05:06:33 1995 Received: from faui45.informatik.uni-erlangen.de for PUCHTA@anorganik.chemie.uni-erlangen.de by www.ccl.net (8.6.10/950822.1) id EAA02564; Tue, 19 Dec 1995 04:56:56 -0500 Received: from kraftwerk.chemie.uni-erlangen.de (kraftwerk.chemie.uni-erlangen.de [131.188.121.211]) by uni-erlangen.de with ESMTP id KAA20114 (8.6.12/7.4f-FAU); for ; Tue, 19 Dec 1995 10:54:51 +0100 Received: from KRAFTWERK/MAILQUEUE by kraftwerk.chemie.uni-erlangen.de (Mercury 1.21); 19 Dec 95 10:54:44 +0100 Received: from MAILQUEUE by KRAFTWERK (Mercury 1.21); 19 Dec 95 10:54:22 +0100 From: "Ralph Puchta" Organization: Institut fuer Anorganische Chemie To: chemistry@www.ccl.net Date: Tue, 19 Dec 1995 10:54:14 +0100 Subject: Cascade V2 X-Confirm-Reading-To: "Ralph Puchta" X-pmrqc: 1 Return-receipt-to: "Ralph Puchta" Priority: normal X-mailer: Pegasus Mail/Windows (v1.22) Message-ID: <742D9126C0@kraftwerk.chemie.uni-erlangen.de> Dear CCL users! We proudly announce our program CASCADE: Here the readme-file ********************************************************************************* C A S C A D E V 2 (DOS/Win/OS2 VERSION) ========================================================================== >> Cascade Aids Semi-empiric Calculators Access Displays Eventually :-) << ========================================================================== Cascade V2 is a shell which converts semi-empirical data (from programs like MOPAC, AMPAC and VAMP) into several 3d graphic formats. It thus enables the user to visualize the resulting molecule geometry. The supported display programs are: 3DV, Chemview, JMR, MOLWIN, MV, PC MODEL, PLUTON, POVRAY, RASWIN. -------------------------------------------------------------------------- Andreas Dosche (dosche@mi.uni-erlangen.de) Ralph Puchta (puchta@anorganik.chemie.uni-erlangen.de) Michael Reichenb"acher (reichenb@mi.uni-erlangen.de) -------------------------------------------------------------------------- Please use the program install.exe to uncompress cascade.zip, otherwise you have to set the environment variables CASCADE and AWKDIR manually. If you have used install.exe, you can use cascade.bat to start cascde. ********************************************************************************* You can get CASCADE via ftp: ftp://www.ccl.net/pub/chemistry/software/MS-DOS/cascade ftp://uni-stuttgart.de/pub/scivi/cascade You have to get 3 files: cascade2.rea -> the readme file (you have read in *) cascade2.zip -> the program install.exe -> this part installs CASCADE in the right way on your PC We hope that you will enjoy it. If you find any bugs or have any problems, think something should be changed, should be added or any thing else, feel free to contact us. We wish all CCl users a merry Christmas and a happy new year 1996. Andreas Dosche Ralph Puchta Michael Reichenb"acher From owner-chemistry@ccl.net Tue Dec 19 13:34:33 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id NAA09681; Tue, 19 Dec 1995 13:28:58 -0500 Received: from Lilly.com for BAERTSCHI_STEVE_W@Lilly.com by bedrock.ccl.net (8.7.1/950822.1) id NAA14878; Tue, 19 Dec 1995 13:28:56 -0500 (EST) Received: from DECNET-MAIL (RC80281@MCVAX0) by INET.D48.LILLY.COM (PMDF V5.0-4 #10599) id <01HYZQUIMUGG0005LI@INET.D48.LILLY.COM> for chemistry@ccl.net; Tue, 19 Dec 1995 13:28:09 -0500 (EST) Date: Tue, 19 Dec 1995 13:28:08 -0500 (EST) From: STEVE BAERTSCHI / 276-1388 / DROP 0724 Subject: CAChe vs Spartan, question of UV calculation/prediction To: chemistry@ccl.net Message-id: <01HYZQUIQ2760005LI@Lilly.com> X-VMS-To: IN::"chemistry@ccl.net" X-VMS-Cc: ME MIME-version: 1.0 Content-transfer-encoding: 7BIT I am an organic/analytical chemist investigating the use of computational chemistry, and therefore consider myself pretty unknowledgeable of the field. I have a question for the Spartan / CAChe experts out there...One of the more significant aspects I am interested in is the ability to predict UV spectra of novel small molecules (m.w. range typically 100-1000, organic molecules). I have read a little, and seen demonstrated briefly, the CAChe software package which allows calculation/prediction of UV spectra, I think using ZINDO. Questions: Does the CAChe software do a good job of predicting real-world spectra? Does Spartan have a similar ZINDO module? If it does, how do the two user-inferfaces compare? I am also interested in these parameters: Reactivity of molecules (where is the most nucleophilic site, the most electrophilic site, where would radical attack occur, which hydrogen atom is easiest to abstract, how does the electron density map look at defined pH's, etc.), pKa estimation, IR prediction, conformation, etc...and EASE OF USE for a non-expert! I guess I presume since this is a Spartan mailing list that I may get some biased responses...but I am interested in any comparative information or recommendations on the two systems, even if it is biased! I appreciate any help I can get! Steve Baertschi Eli Lilly and Company 317-276-1388 From: BAERTSCHI STEVE W (MCVAX0::RC80281) To: VMS MAIL ADDRESSEE (IN::"chemistry@ccl.net") cc: BAERTSCHI STEVE W (MCVAX0::RC80281)