CCL Home Page
Up Directory CCL README.ccl
From Thu Mar 23 11:19:03 1995
Received:  for
	by (8.6.10/930601.1506) id LAA23037; Thu, 23 Mar 1995 11:14:51 -0500
Received: from  for
	by (8.6.10/930601.1506) id LAA22629; Thu, 23 Mar 1995 11:03:21 -0500
Received: from ( by (5.65c/ITC-Vie(tk)-1.1m)
	id AA19768; Thu, 23 Mar 1995 17:03:22 +0100
Received: by (5.65c/ITC-Vie(tk)-1.1s)
	id AA21263; Thu, 23 Mar 1995 17:03:22 +0100
From: (Hans Lischka)
Message-Id: <>
Subject: CCL:MRCI, COLUMBUS query
Date: Thu, 23 Mar 1995 17:03:22 +0100 (MEZ)
X-Mailer: ELM [version 2.4 PL20]
Sender: Computational Chemistry List 
Precedence: bulk
Status: R

Dear Netters,

since there have been some enquiries on the COLUMBUS program recently I 
would like to take this opportunity to inform interested people about
an extended version of COLUMBUS which is available on our anonymous ftp server in Vienna. Look into the directory pub/quant/COLUMBUS
for (where date stands for a date which is updated
from time to time).

The procedures for installation are very similar to the original ones (for
details see the README.NEW file). Some of the new features are:

availability of the analytical MRCI gradient
interactive input routines (they make life much easier now!)
geometry optimization routines
first-order properties
polarizabilities via finite field calculation
ACPF and MR-AQCC methods

and for those who are interested to get experience with parallel computing
we have a parallel version of the CI section of the program. It
works very well on about 100 processors of the Intel-Paragon (depending on the
size of the CI problem which was 4 million in our case), it is being tested
on the IBM SP1/SP2 and also works on workstation clusters.
Porting to other parallel platforms should not be too difficult as long
as the global array tools developed by Robert Harrison (PNL) are available.

One has to note that the new features are not as well tested yet as those of
the original program! For comments or questions please contact me (addresssee below) or Ron Shepard at


Hans Lischka
Institute for Theoretical Chemistry and Radiation Chemistry
University of Vienna, Austria
Modified: Thu Mar 23 17:00:00 1995 GMT
Page accessed 6014 times since Sat Apr 17 21:33:53 1999 GMT