Subject: MRCI, COLUMBUS query

From: [email-masked] (Hans Lischka)
Date: Thu, 23 Mar 1995 17:03:22 +0100 (MEZ)

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
ftp.itc.univie.ac.at in Vienna. Look into the directory pub/quant/COLUMBUS
for columbus.new.date.tar.Z (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 (address
see below) or Ron Shepard at [email-masked].

Hans

Hans Lischka
Institute for Theoretical Chemistry and Radiation Chemistry
University of Vienna, Austria
e-mail: [email-masked]