2. Running CACAO98.EXE will generate three subdirectories:
disco1, disco2 and disco3.
(You can locate these in the same temporary directory as CACAO98.exe itself)
3. Use Windows Explorer to locate the setup.exe file in
the disco 1 subdirectory. Run setup.exe
to install CACAO98. This
is a straightforward process, made colorful by the use of windows
commands in italian (capiche?).
Use this installation process to create
directory c:\moan. In principle, you could use any
filename, but older versions of the
software required the use of moan (Molecular Orbital
Analysis), and I'm not sure if there
are any old file location specific commands lurking in the
software.
4. When the installation is complete, this is what you should have inside c:\moan...
WINEH FRM
13,442 02-17-99 4:11p Wineh.frm
CACAO EXE
562,688 03-15-99 10:21a CACAO.EXE
WINCACAO EXE
39,936 02-17-99 4:12p Wincacao.exe
DOSXMSF EXE
393,942 09-10-96 3:33p DOSXMSF.EXE
DOSXNT 386
9,343 09-10-96 3:33p DOSXNT.386
DOSXNT EXE
393,942 09-10-96 3:33p DOSXNT.EXE
EH
BAT 5,671 02-27-99
11:15a EH.BAT
EHC
EXE 665,600 03-17-99 5:06p
EHC.EXE
HELP ENG
12,159 03-13-99 11:39a HELP.ENG
MANUAL DOC
2,468,352 09-12-99 4:17p MANUAL.DOC
PLUTO EXE
252,416 03-13-99 5:59p PLUTO.EXE
PARAM DAT
3,133 02-19-96 5:45p param.dat
PL
BAT 3,572 03-13-99
11:16a pl.bat
PLOTF BAT
1,611 01-10-96 12:05p plotf.bat
SIM
TAB 25,456 03-23-98
6:22p SIM.TAB
SIMIEN EXE
168,960 02-09-99 3:14p SIMIEN.EXE
WCACAO BAT
759 01-23-98 6:02p WCACAO.BAT
WCACAO INI
57 02-06-98 5:42p wcacao.ini
ST5UNST LOG
7,455 09-12-99 4:17p ST5UNST.LOG
XMDRAW EXE
36,352 02-17-99 3:47p xmdraw.exe
FILES
<DIR> 09-12-99 4:17p
files
The Files subdirectory contains the following INPUT Files:
5. The software is well documented, but the manual.doc
file is quite large. Here is a PDF version
of
the manual which can be opened more
quickly. Read the "Getting Started" section on page 5,
and also the discussion of EHC (page
6) and MOAN (page 7).
6. We will go over the most of the operational nuances
of the software in class, but the best way to
learn how to use this software is
settle down and work with it. I recommend you place the moan
subdirectory of the path statement
in your autoexec.bat file, i.e.,
Path ...c:\moan;...
This will allow you to run the software from any directory on your PC.
7. When the installation is complete, you can delete the
entire c:\temp directory and it contents. If
you need or want to reinstall, you
can always find the CACAO98.exe file here.
8. You will rapidly learn that you can run the software
in a windows environment, by double
clicking on wincacao.exe. Alternatively,
you can run it from your MS DOS shell (this is my
personal preference).
9. The hardest aspect of using CACAO98, or any molecular
computational package, is the definition
of the geometry. This
most recent incarnation of CACAO is much easier than previous versions,
but you should still read instructions
starting on the bottom of page 20. We'll walk through this in
class, and you will learn to
make your own input files, but here, for future reference, are two text
files containing ascii listings
of input files for a variety of common structures.
To help make your day,
the format of input files for the new version of CACAO differs from
that of earlier versions,
so heavey editing is necessary to make these files work. As files
become available I will
post them here. Save them as *.in in order to run them from Wincacao.
[Mo2Cl8]4- A metal-metal quadruple bond
10. By the end of the course you should be able
to provide a fully annotated, text-plus-graphics
description of the
electronic structure of most any transition metal complex.
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