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 126.96.36.199 (cacao.issecc.fi.cnr.it) as
anonymous (use your e-mail as password). Get the file in the binary
One can also get from the same FTP source in the subdirectory PRINTGL
the distribution files related to the utilities PRINTGL which are used
to print the CACAO drawings from inside and outside CACAO.
!!!! CACAO is freeware, whereas PRINTGL is not. Read carefully
the instructions coming with the latter in order to keep up with
the requirements of the distributors. We decline any responsability
for the improper usage of PRINTGL !!!!
The interface between CACAO and PRINTGL consist of two BAT files
(PL.BAT and PLOTF.BAT) resident in MOAN.
The user can setup his own printer by modifying the file PLOTF.BAT
The default settings are for HP LaserJet or Deskjet Color Printer
if Postscript is required. In fact, an option of CACAO allows the user
to choose the keys P or S for print on a Laserjet or on the
Postscript Printer, respectively. As a further option a Poscript file
can be created to be printed later.
Outside CACAO type PL to find out about the printing options after a
The file cacao40.exe is a self-extracting one. Thus, copy first the
file in the Directory C:\MOAN (an acronym for MO ANalysis).
It is important that MOAN is in your path. (Please, modify the file
C:\MOAN> CACAO40.EXE -d
The succesfully extraction creates the following files and one
cacao.exe ehc.exe dosxmsf.exe dosxnt.386
eh.bat pl.bat plotf.bat view.bat
param.dat readme.1st biblio.txt
manual.txt manual.doc manual.ps
Two files DOSXMSF.exe DOSXNT.386 are necessary for running the
programs in the extended memory mode (you may already have them in
your PC, if so, remove them from MOAN!). These files must be
in the Pathway.
To run the programs in a DOS section under Windows, you must
add in the file \windows\SYSTEM.INI under the section [386Enh] the
MOAN can have many working subdirectories containing your datasets.
The command to run CACAO or to print (EH or PL) is issued from the
After completing the installation, start practicing. Read the
supplied MANUAL and then try a few of the calculations proposed
with the sample input files.
EH is the major command file which concatenates all the operations and
also it permits to edit the current input file, after a first trial
The typical DOS command to start a CACAO session on the nitrogen
e.g. >EH FILES N2 CON
The first parameter specifies the working directory. The second
parameter (=filename, do no type the extension IN) specifies the
input file, previously created with your favoured editor (modify EH.BAT
if the latter is other than EDIT from DOS). The third parameter is
relative to the output device and it can be CON or NUL or Blank (it
creates N2.OUT, in the latter case).
The third parameter is necessary only for EHMO calculations
When EHC is finished, you will be prompted whether to run CACAO or to
edit the input/output file or to quit.
Although you can try immediatly the capability of CACAO to make
drawings, you may run first another ehmo calculation, e.g. that for
bending carbon dioxide. Thus, Quit at the prompt (=Q) and type:
>EH FILES CO2 CON
After EHC is over, start a CACAO session (=C option at the prompt).
The two available datasets (N2 and CO2) can be analyzed at one time.
In fact, at the beginning of the interactive session the available
datasets are listed and the user can choose one of them by its number
(type 2 for N2). Then, the user is piloted through the program by the
questions proposed. In general, there are a few alternatives for each
At any moment, the results for CO2 can be graphycally analyzed beside
the current ones for N2.
The possible drawings (Interaction or Walsh Diagrams), threedimensional
MOs and their FMO components, evolution of a single MO along the
deformational pathway, etc. can be seen on the screen and printed.
An interactive CACAO session can be started without running EHC first,
by using the command file EH without supplying any Filename but only
the name of the working subdirectory, e.g.
(the dot supersedes the subdirectory name if you are already in FILES)
At this point, you should be already an expert at least on using the
programs if not in MO and Perturbation theories! Thus, you may
experiment your own calculations. Create a directory MYDIR and, by
using an editor, build up your INPUT file. Then, run the programs.
Beware anyway, because assigning useful chemical meanings to the
results, it's a completely different story!!!!
Please contact us in case you need more specific help.
Carlo Mealli e Davide M. Proserpio
Istituto per lo Studio della Stereochimica ed Energetica
dei Composti di Coordinazione (ISSECC-C.N.R.)
Via J.Nardi 39 - 50132 Florence (Italy)
Tel. +39-55-243990 or 2346653 - FAX: +39-55-2478366
Istituto di Chimica Strutturistica Inorganica
Universita' di Milano
Via Venezian 31, 20133 Milano (Italy)
Tel +39-2-70635120 - FAX : +39-2-70635288