From chemistry-request@ccl.net Mon Jan 27 07:34:23 1992 Date: Mon, 27 Jan 92 06:15 CST From: Subject: exited states with G90 To: chemistry@ccl.net Status: R Dear computational chemists, We have experienence in the doing ab initio calculations on ground states. Now we are trying to train ourselve in the excited states. We need some information regarding the literature data available on this matter. We want any information regarding the literature on the excited state calculations using CIS option in G90. Thanking you in anticipation, Bharatam From chemistry-request@ccl.net Mon Jan 27 08:59:32 1992 Date: Mon, 27 Jan 92 08:39:36 EST From: m10!frisch@uunet.UU.NET (Michael Frisch) Subject: Re: exited states with G90 To: chemistry@ccl.net Status: R Dear computational chemists, We have experienence in the doing ab initio calculations on ground states. Now we are trying to train ourselve in the excited states. We need some information regarding the literature data available on this matter. We want any information regarding the literature on the excited state calculations using CIS option in G90. Thanking you in anticipation, Bharatam The basic reference is: J. B. Foresman, M. Head-Gordon, J. A. Pople, and M. J. Frisch, J. Phys. Chem. 96, 135 (1992). This explains how CIS is implimented in G90, provides many example calculations, and also has many references to previous work. Michael Frisch Gaussian, Inc. ------- From jkl@ccl.net Mon Jan 27 10:03:07 1992 To: chemistry@ccl.net Subject: List rules broken Date: Mon, 27 Jan 92 10:02:58 EST From: jkl@ccl.net Status: R I hate doing this, but I have to. Recently several people broke the list rules by posting positions offered to the list. To remind you all: such material is handled off line. You send me your announcement (to jkl@ccl.net) and I append it to files positions.offered or positions.wanted. These files can be easily obtained by our e-mail or anonymous ftp interface. To find out more about them, get the help file for the list, i.e., send a message to OSCPOST@ccl.net or OSCPOST@OHSTPY.BITNET with a single line: send help from chemistry The help file will be automatically forwarded to your e-mail address. Believe it or not, positions.offered and positions.wanted are very "hot" files and are frequently accessed by people who need them. You get them in a similar way as help file but the message is: send positions.offered from chemistry or send positions.wanted from chemistry To enforce these rules, from now on, I will not save job announcements in the files positions.offered/wanted if they were posted to the list directly. Sorry. You can help me to enforce it by sending hate mail to the originator. The files are getting long. If you announced your position through these files and the position has been filled (i.e. your entry is obslolete), please advise me to delete the entry from the file. Sorry for the junk mail Jan Labanowski jkl@ccl.net From chemistry-request@ccl.net Mon Jan 27 12:56:30 1992 Date: Mon, 27 Jan 1992 09:37 CST From: BROWNK@sask.usask.ca Subject: Generalized Karplus Calculations To: chemistry@ccl.net Status: R I am looking for some software to do generalized Karplus calculations with. I need to utilize nmr coupling constants for 5-membered ring systems to determine the conformation of the ring and substituents. Any help would be much appreciated. Keith Brown University of Saskatchewan From chemistry-request@ccl.net Mon Jan 27 12:56:59 1992 Date: Fri, 24 Jan 92 08:35:31 CST From: tripos!kathy@uunet.UU.NET (Kathy Clark Jupiter1) To: uunet!ccl.net!chemistry@uunet.UU.NET Subject: re:Graphics software to draw Status: R Regarding the request for information about a product similar to CHEMDRAW that runs on IRIS workstations: ChemDraw itself is now being ported to Unix platforms. It will be available in the spring on IRIS' running 4.0.1 (eg the Indigo, Personal IRIS) and Sparcstations. You can purchase the program through TRIPOS Associates for $995 with substantial discounts for government and academic buyers. If you are familiar with ChemDraw Plus on the Mac, the Unix version is identical. For more information call TRIPOS at 800-323-2960 or 314-647-1099 and ask for Kathy Clark. You can also fax to 314-647-9241. Kathy Clark kathy@tripos.com From chemistry-request@ccl.net Mon Jan 27 13:23:25 1992 Date: Mon, 27 Jan 1992 13:09 EST From: "DOUGLAS A. SMITH" Subject: Re: Generalized Karplus Calculations To: BROWNK@sask.usask.ca Status: R MacroModel does coupling constant calculations using one of 5 equations: J = Aconst[cos(thet)**2] + Cconst J = Aconst[cos(thet)**2] + Bconst[cos(thet)] + Cconst J = Aconst[sin(thet)**2] + Cconst J = Aconst[sin(thet)**2][sin(tht1)**2] special Altona equation The last is a general equation for most organics (Tetrahedron 1980, 36, 2783). The others are for more specialized compounds including peptides (both glycyl and non-glycyl). The MacroModel (or more precisely Batchmin) documentation gives a detailed description including values of constants and references. I am not sure that I can/should post this section of the docs - if someone from Clark Still's group reads this they can tell me ok or post it themselves. Doug Smith Assistant Professor of Chemistry The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email fax0236@uoft02.utoledo.edu From chemistry-request@ccl.net Mon Jan 27 14:46:09 1992 Date: Mon, 27 Jan 92 11:23:41 PST From: cgorman@XHMEIA.Caltech.Edu (SHIP O' SHRIMP) Subject: Conversions... To: chemistry@ccl.net Status: R This is a shot in the dark, but a positive response might be real useful to many of the members of this list. Specifically: is there a utility that will convert Mopac XYZ (Cartesian) coordinates to Z-matrix format? I know that the mopac .out file will write the data out in both formats given each input, but chopping that out and editting it is time consuming...is there an easier way? Many of you probably know that you cannot optimize individual atomic coordinates when the Mopac input file is in XYZ format. This is a disadvantage, especially when you want to hold one atom position fixed. In Z-matrix format, you can optimize individual parameters. The name of such a program and address of an FTP site that has it available for anonymous download would be a true blessing. Many thanks in advance! I am using mopac6.0, but I don't believe that the geometry part of the data file has changed in the last few versions. -Chris Gorman cgorman@xhmeia.caltech.edu or cgorman@citchem.bitnet From chemistry-request@ccl.net Mon Jan 27 17:19:01 1992 Date: Mon, 27 Jan 92 17:03:12 EST From: ogle@unccvax.uncc.edu (ca ogle) To: CHEMISTRY@ccl.net Subject: Z-matrices for MOPAC SADDLE calculations Status: R Hello everyone, I am trying to do transition state calculations in MOPAC via the SADDLE keyword. Unfortunately we've found that the best results are obtained if the atoms in the reactant and product z-matrices are in the same order. We have no software that will allow you to draw a structure and dictate the order of the atoms in the output. Building the output files by hand is tedious and error prone. Any advice on software or techniques for accomplishing this would be appreciated. Thank you! ============================================================================= Harry Johnson IV Phone: (704)547-4339 E-Mail: ogle@unccvax.uncc.edu Department of Chemistry University of North Carolina at Charlotte Charlotte, North Carolina 28223 "Seems to me, its all just chemistry..." -Neil Peart ============================================================================= From chemistry-request@ccl.net Mon Jan 27 17:29:13 1992 Date: Mon, 27 Jan 1992 17:21 EST From: "DOUGLAS A. SMITH" Subject: Re: Z-matrices for MOPAC SADDLE calculations To: ogle@unccvax.uncc.edu Status: R The AVS Chemistry Viewer will allow you to graphically pick or select the atoms to put into the Z-matrix. That is, you can autofill and allow the program's logic to create the "best" Z-matrix or you can select the atoms to go in a particular order or a combination of the two. The AVS Chemistry Viewer is developed and marketed by Polygen-MSI in Sunnyvale, CA. My group has been using it for the last 4-6 months. It is an excellent graphical front and back (analysis) end system. Doug Smith Assistant Professor of Chemistry The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email fax0236@uoft02.utoledo.edu