Subject: summary of plot program for EHT MOs

From: [email-masked] (Jeff D. Saxe)
Date: Fri, 13 Dec 1996 13:10:03 -0600

I recently posted the following question:

> We are looking for a program which will plot 2D MO contours from
> extended Huckel calculations.  We need a program which can handle
> d-orbitals.

I received a number of replies, all of which said to try either HyperChem or
CACAO.

For HyperChem info you can send mail to [email-masked] or go to
hhtp://www.hyper.com.

For CACAO (which appears to run only on a PC) you can download it from:

ftp: ftp.area.fi.cnr.it
login: anonymous
password: your e-mail address.
the contents of the cacao ftp-anonymous are in the directy:
/pub/issecc and its subdirectories.
In particular the package CACAO40.exe is in:
/pub/issecc/cacao

Here is the beginning of the README.1ST file for CACAO:

***********************************************************************
*                                                                     *
*                          C A C A O                                  *
*                          =========                                  *
*            Computer Aided Composition of Atomic Orbitals            *
*       (A Package of Programs for Molecular Orbital Analysis)        *
*                  [PC Version 4.0, 1994]                             *
*                                                                     *
*            CARLO MEALLI and DAVIDE MARIA PROSERPIO                  *
*                                                                     *
*        Symmetry routines written by KLAUS LINN (1991)               *
*        Revisions made by Angelo Sironi and Jose A. Lopez (1992)     *
*        Version Compiled with Microsoft Fortran Powerstation which   *
*        overcomes the limitations of DOS 640 Kb.                     *
*        New Options allow to examine the results of many different   *
*        calculations in a single interactive CACAO session.          *
*        (Mealli 1993)                                                *
*                                                                     *
***********************************************************************
*   Reference:   Journal of Chemical Education 1990, (67), 399-402    *
***********************************************************************

 The present file (README.1ST) illustrates the installation and the
 gross features of the program CACAO.  More details are contained in the
 file MANUAL which can be found in the directory MOAN after a
 successfull installation. MANUAL is provided in different formats:

                1) MANUAL.TXT (ascii file)
                2) MANUAL.PS  (PostScript)
                3) MANUAL.DOC (WinWord2.0 Document)

***********************************************************************

      How to retrieve, install and get acquainted with CACAO:
      ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

 CACAO is a multipurpose EHMO package with graphical interface written
 and distributed by:
 Drs. Carlo MEALLI and Davide M. PROSERPIO
 CACAO consists mainly of two programs (EHC.exe for EHMO calculations
 and CACAO.exe (for interactive analysis)

 The present version CACAO4.0 (July 1994) has many new improvements
 with respect to the previous ones.
 Compiled with Fortran Powerstation (V 1.0) by Microsoft, it allows to
 bypass the limit of DOS 640K, the limit being now given by the physical
 memory available in your computer and by the maximum array dimensions
 for atoms (125) and orbitals (500).

 Among the many features, CACAO offers the possibility of analyzing
 many different datasets (from different EHMO calculations) in a single
 interactive session for comparative purposes.
 The quality of the drawings and the speed to generate them is now
 improved. The hard copy of any drawing on the screen can be obtained
 in real time with a single key-stroke.

 The whole CACAO package is contained in the file cacao40.exe, available
 via FTP by logging at 149.139.10.2 (cacao.issecc.fi.cnr.it) as
 anonymous (use your e-mail as password).  Get the file in the binary
 mode.

Thanks to everyone who responded.

Jeff Saxe