DENSITY DIFFERENCE PROGRAM

[Seiji Mori <smori #*at*# utsc.s.u-tokyo.ac.jp>]

   Dear netters,
 I posted a question in Dec. 20.
 >I would like to search the programs of the calculating
 > the electron density difference(density of whole system
 >-- sum of densities of two fragments) from the
 >Gaussian series outputs or checkpoint file to write the
 >Gaussian style output or checkpoint files,
 >if one cannot
 >calculate directly with the Gaussian program.
 >I hope that it is the cost free. Would you tell me an
 >information of the programs?
 Several responses were sent to me
 (Thank you for responses.), however, owing to
 my forgetting a point, I missed appropriate replies. So,I have to write a
 additional report.
 I have a utility which reads from checkpoint file
  to convert a Mathematica (for Macintosh) format
 in order to plot MO, density map, and which is coded by Fortran77.
 Requirement of this program for making
  the checkpoint file is only pop=full(orbital coefficients)
 or density(density matrices). (CUBE option is not neccesary)
 So, The best is the program which read from three checkpoint
 files including density matrices(total,two fragments) and calculate
 matrix of row(total)-row(fragment)-row(another fragment) to write
 new chkpoint files or the program which  read from three densiy matrices
  in Gausian output file( as shown in below) and calculate matrix of
 density difference (Gaussian output format). I know "cubman" utility
 in
 G9X but I would not like to use it in the present.
 ---
       DENSITY MATRIX.
                            1         2         3         4         5
    1 1   H  1S           .21024
    2 2   H  1S           .16347    .14938
 ---(continue)---
  If you have or know these type programs,without using
 CUBE, please let me know.
   Sincerely yours,
   Seiji Mori
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    Seiji Mori
   Graduate student in Nakamura Laboratory
   (Lab. of Physical Organic Chemistry)
  Department of Chemistry
  The University of Tokyo
  Hongo 7-3-1, Bunkyou-ku, Tokyo 113,
   JAPAN.
  email:smori #*at*# utsc.s.u-tokyo.ac.jp
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