Re: Looking for curve fit program

[rupley!local -x- at -x- cs.arizona.edu]

 : 	I need a program to do an arbitrary curve fit for over twenty
 : parameters.  It would be best if it can ran on the UNIX system and
 : show a 3D picture in X window.  Do you have any idea to obtain this kind
 : of program?
 Try S, with export of the results to xgobi.  Both are AT&T.  Xgobi is
 free, from statlib.  S costs you something, for sources from AT&T or
 a binary from StatSci.  If your arbitrary curve is indeed a curve,
 i.e., a nonlinear function, would you believe a 20 parameter fit, even
 with >>10*nparm data (:-)?
 John Rupley
 Biochemistry
 rupley -x- at -x- cs.arizona.edu
 From mail Sat Feb 20 16:29:48 1993
 Date: 20 Feb 1993 16:20:32 -0500 (EST)
 From: spollack -x- at -x- ester.mse.uc.EDU (S.K. Pollack)
 Subject: CI calculations
 To: chemistry -x- at -x- ccl.net (OSC Chemistry List Exploder)
 Message-Id: <9302202120.AA10042 -x- at -x- ester>
 Netters:
 	We are trying to understand the polymerization chemistry of 1,2,3
 -butratriene.  Part of out study requires that we evaluate the
 singlet-triplet energy difference for the twisted and planar forms.  I am
 a closed shell type (cations and neutrals) and would like to find some
 good tutorial level references on CI calculations.  We have GAMES, ZINDO
 and MOPAC-6.0 running here, all capable of various kinds of CI.  From
 conversations with my collegues in Chemistry here at Cincinnati, there
 are a number of such CI virgins out there who would appreciate such info.
 There are a number of references in the GAMMESS docs, but the
 introductory ones are more theoretical than applied.  Also the Pople
 school (of which I am a grandchild) are more oriented to MP and for
 these molecules I am not sure if the values we are getting are reasonable.
 Any and all help is appreciated.  Bye the way, I will post some c-codes
 for converting SPARTAN archives and input files to coordinate input file
 for all the above packages.  SPARTAN is a good fron end for these as
 well.
 					Steve
 --
 _______________________________________________________________________
 Steven K. Pollack               |
 University of Cincinnati        |
 Department of Materials Science |   I notice that you are still
   & Engineering                 |   using polymers!
 498 Rhodes Hall  ML#12          |     - Lt. Commander Montgomery Scott
 Cincinnati, OH 45221-0012       |       U.S.S. Enterprise
 spollack -x- at -x- ester.mse.uc.edu       |
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