Subject: New GAMESS Version

From: Gotthard Saghi-Szabo <[email-masked]>
Date: Wed, 22 Nov 1995 14:25:23 -0500 (EST)

The current version of GAMESS is dated 22 November 1995. A short
description of the most recent versions follows.

   November 22, 1995:
   Analytic gradients for closed shell MP2 can be computed. CONOPT, a
   new geometry search scheme for locating saddle points is implemented. 
   Two algorithms for tracing gradient extremals on the potential energy 
   surface are included.
   
   July 26, 1995:
   The quasi-Newton SCF (SOSCF) convergence procedure is extended to
   include ROHF and all GVB wavefunctions. The DIIS option
   for GVB is also enhanced.
   
   March 10, 1995:
   An approximate second order SCF (SOSCF) method is used for
   convergence of RHF wavefunctions. Analytic hessian computation
   now includes IR intensities and the optional computation of the
   polarizability tensor. The Huckel guess for ECP basis sets
   is improved.

   February 1, 1995:
   The Morokuma decomposition of dimer interaction energies is
   implemented. The spin-orbit coupling code now forms and
   diagonalizes the spin-orbit Hamiltonian matrix, yielding total energy
   levels. There is also an option for a simplistic scan
   of a potential energy surface.

   November 17, 1994:
   The Dynamic Reaction Coordinate, which is a classical trajectory on
   the ab initio potential surface, can be computed.

   August 11, 1994:  
   Time dependent Hartree-Fock option permits the analytic computation
   of the frequency dependent polarizability, and first
   and second hyperpolarizabilities, for closed shell wavefunctions.
   These relate to many interesting NLO properties,
   including the electro-optic Pockels effect.

   July 22, 1994: 
   A spdfg gradient package replaces the former analytic gradient
   integrals, and runs 3-5 times faster than the former code.
   The localized charge decomposition (LCD) model permits analysis of
   energy contributions from each Ruedenberg type localized  
   orbital.

Several important URLs concerning GAMESS :

	* Gamess Users' List :
	  <http://mineral.umd.edu/gamess-users/>

        * Home Page :
          <http://www.msg.ameslab.gov/GAMESS/GAMESS.html>
   
        * Distribution :
          <http://www.msg.ameslab.gov/GAMESS/dist.menu.html>

        * Graphics :
          <http://www.msg.ameslab.gov/GAMESS/Graphics/Graphics.html>

        * Barchetta :
          <http://www.msg.ameslab.gov/GAMESS/Graphics/Barchetta.html>   

        * MacMolplt :
          <http://www.msg.ameslab.gov/GAMESS/Graphics/MacMolPlt.html>

How to get a copy of GAMESS :
==============================
A site license for GAMESS is available at no cost to both academic and
industrial users. You will be asked to print out on
paper, sign, and mail a letter acknowledging the Gordon group's copyright
to GAMESS. This letter also prohibits you from making copies of GAMESS 
except for use at your own institution. Please note the distinction 
between "a site license at no cost" and terms such as "public domain" or 
"freeware". 
   
You can request a copy of GAMESS by sending E-mail to
Mike Schmidt <[email-masked]> 
Additional information about the process is available below.
        
GAMESS runs on nearly all computer systems, workstations or mainframes,
scalar or parallel. We have IBM RS/6000 and DEC AXP workstations, and a 6 
node IBM SP2 in Ames, and these are the only machines we can guarantee will
work correctly. However, versions for many other computer systems exist,
including DEC VAX/VMS, IBM mainframes (MVS or VM), Cray, Intel Paragon, 
Thinking Machines CM-5, and HP, Sun, or SGI workstations, although not 
all of these will have been tested recently.

--
[email-masked]