Subject: Re: CCL:GAMESS-UK

From: "A.J.Beveridge" <[email-masked]>
Date: Wed, 31 May 1995 17:07:31 +0100

> 
> Dear CCL readers,
> 
> I was wondering if anybody has used the new version of the
> GAMESS-UK code. In particular, what improvements have been made
> over the previous version, how does it compare speed-wise
> against other software packages and what platforms is it available
> for?
> 
> Cheers
> 
> Ian Bytheway
> [email-masked]

                     GAMESS-UK: Version 5.1
                    ^^^^^^^^^^^^^^^^^^^^^^

The following features are now available in the latest release of Gamess-UK.

1. The range of ECPs available are significantly extended,
   following the work of Cundari and Stevens. These include
   ECPs and associated bases sets for the Lanthanides 
   (T.R. Cundari and W.J. Stevens, J. Chem. Phys. 98 (1993) 5555)

2. A variety of features are introduced to augment present
   capabilities for treating excited states. These include
   both conventional and direct-RPA (random phase approximation)
   calculations of transition energies and oscillator strengths,
   and a MCLR (Multi-configurational Linear Response) module
   (C. Fuchs, V. Bonacic-Koutecky and J. Koutecky, J.Chem.Phys. 
    98 (1993) 3121)
  
3. The treatment of correlation energy is enhanced through the
   inclusion of coupled cluster CCSD and CCSD(T) capabilities,
   due to Rendell and co-workers (T.J. Lee, A.P. Rendell and 
   P.R. Taylor, J. Chem. Phys. 94 (1990) 5463)

4. A significant effort has been made to enhance the quality of
   user documentation and support. This includes:

   a. Man pages and hypertext pages
   b. email discussion lists featuring fellow GAMESS-UK users.

A variety of additional features listed below are nearing
completion, and can be made available dependent on the demand
from GAMESS users. 

a. A wide variety of popular basis sets continue to be added
   to the built-in libraries within GAMESS. Recent additions include
   the generally contracted basis sets due to Dunning and
   co-workers (cc-pvdz, pvtz, pvqz and pv5z etc)

b. A graphical front end designed to facilitate usage of the code
   is nearing completion. With extensive model building and, at
   present, limited post-analysis facilities, this feature will again 
   provide for enhanced "user friendliness".

c. An increase in the range of parallel platforms available to
   GAMESS-UK is already in hand.  Funding under the ESPRIT 
   umbrella will ensure the availability of the code across
   a range of parallel platforms e.g. ports to the Cray T3D  and
   multi processor Power Challenge from Silicon Graphics are nearing
   completion.

d. We intend to interface the code to the ASYM40 package (L. Hedberg 
   and I.M. Mills, J. Mol. Spectrosc. 160, 117-142, 1993)
   to provide for enhanced Force Constant and Normal Coordinate 
   analysis

	Allan Beveridge

PS We will be setting up a page on the World Wide Web for Gamess-UK in the
very near future.