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Free CNDO/INDO program
This program was very seminal in the early
days of computational chemistry and is probably a
good starting point for people who might be interested in
becoming involved in the field. The input is fairly
simple and is described in the COMMENT cards of
the source code. Sample input and output also
accompany this program. It is an easy place to
start.
While the CNDO and INDO approximations may
not be especially sophisticated by today's
standards they are not misleading as regards
chemistry. There is a lot of chemistry contained
in these approximations and many people can
gain useful insights into experimental work in
which they may be involved.
Any interested party can download the complete
program by doing the following from the account
in which you now find yourself.
The file which you want to download is
"cndo.tar.Z". This is a compressed tar file and
must be downloaded in BINARY mode. Upon
downloading this file must first be uncompressed
using the unix "uncompress" command as follows:
uncompress cndo,tar,Z
This action will yield the file "cndo.tar" which
must be untar-ed as follows:
tar -xvf cndo.tar.Z
When this has completed you will have restored the
original file structure and all files will be
found in the directory "qcp141".
You will need to compile the source file which
is named "cndo.f". The best way to handle input
and output with this system is to stream it
through as follows:
$cndo.execndo.output
To compile this program on an RS/6000 the
following was given on the command line:
xlf cndo.f -o cndo.exe
This compilation did produce several warning
messages but the compilation was successful
and ran well.
Richard W. Counts
QCPE
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