From smori@utsc.s.u-tokyo.ac.jp Sun Jan 7 21:01:36 1996 Received: from utsc.s.u-tokyo.ac.jp for smori@utsc.s.u-tokyo.ac.jp by www.ccl.net (8.6.10/950822.1) id UAA08238; Sun, 7 Jan 1996 20:59:13 -0500 Received: by utsc.s.u-tokyo.ac.jp (5.67+1.6W/TISN-1.3/R2) id AA22194; Mon, 8 Jan 96 10:58:38 JST Date: Mon, 8 Jan 96 10:58:38 JST From: Seiji Mori Message-Id: <9601080158.AA22194@utsc.s.u-tokyo.ac.jp> To: chemistry@www.ccl.net Subject: DENSITY DIFFERENCE PROGRAM 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 ############################################################## 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@utsc.s.u-tokyo.ac.jp ##############################################################