Subject: ab initio programs

From: <[email-masked]>
Date: Wed, 03 Nov 1993 10:32:23 +0000 (O)

Dear Netters:

   Sometime ago I sent to the comp. chem. list a summary about the GAMESS-UK
program. It looks that there are some corrections If you are still keeping
the old GAMESS-UK summary mail, please through it away and use this one. I am
compiling these data since I think they are important for a few of us who are
thinking to purchase an ab initio program.

   This is a summary of the informations I got about GAMESS-USA, GAMESS-UK
and CADPAC ab initio programs. Please notice that the price of these programs
are for academic only.

--------------------------------------------------------------------------

PROGRAM      COST         BITNET ADDRESS                PERSON TO CONTACT
-------      ----         --------------                -----------------

GAMESS-US    free         [email-masked]        M. Schmidt

GAMESS-UK    125 pounds   [email-masked]               M. H. Bouts
             sterling

CADPAC       $1000        [email-masked].      R. Amos
                                cambridge.ac.uk
-----------------------------------------------------------------------

GAMESS-USA and GAMESS-UK  can run on a wide range of computers and is
available through e-mail. I do not have the corresponding informations
about the CADPAC prgoram but I think it runs also on a wide range of
computers.

The following is a brief description of the capablities of the GAMESS-UK
program.

Adel El-Azhary
Chemistry Department
Cairo University
Giza, Egypt

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

Please find enclosed additional information as to the GAMESS-UK package

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
                            GAMESS--UK

                   VERSION 1.0  --  February 1993

                     Computing for Science Ltd.
                     SERC Daresbury Laboratory
                     Warrington, WA4 4AD UK
                     (+44) 925-603240 (Phone)
                     (+44) 925-603634 (FAX)

GAMESS-UK is an ab initio molecular electronic structure program for
performing SCF- and MCSCF-gradient calculations, together with a variety
of techniques for post Hartree Fock calculations.
Based on the original GAMESS software
>from the National Resource for Computational Chemistry (NRCC, 1981),
development of the code over the past decade has been coordinated
by the Science and Engineering Research Council (SERC) Daresbury Laboratory,
and carried out by an International Consortium comprising Dr. M.F. Guest
(SERC Daresbury Lab., UK), Dr J.H. van Lenthe (Utrecht University,
The Netherlands), Dr. J. Kendrick (ICI plc Ltd, Wilton, UK)
and Dr. K. Schoffel (Norsk Hydro, Norway).

Recognising the increasing effort required in the support of
large scale computational chemistry codes, SERC has granted the above
consortium, through Computing for Science Ltd,  an exclusive licence
to market the code and related products, with a view
to generating income to be dedicated to the upkeep, development and
maintenance of the software.

                           Hardware Platforms

GAMESS--UK is currently available on a wide range of supercomputers,
superminis and workstations. Recent implementations
include those on the Cray Y-MP, Convex C3800 and C220,
Hewlett Packard 9000 Series Model 7xx, IBM RS6000-based models,
DEC (DEC Station 5000 series and Alpha AXP family),
Silicon Graphics (Challenge and Indigo family) and Sun (SparcStation 10).
Parallel versions are available for the Intel iPSC/860,
both transputer and i860-based Meiko Computing Surfaces, and
workstation clusters (both homogeneous and heterogeneous) from
Hewlett Packard and IBM.

                            Application Areas

GAMESS-UK may be used for a variety of types of investigations
including:

1. Theoretical studies of reaction surfaces; SCF, MCSCF and
correlated second-order Moller Plesset (MP2) calculations of equilibrium
and transition structure geometries, and the evaluation of
force constants and vibrational frequencies at these stationary points.

2. Energy assignments  in the entire field of electronic
spectroscopy; calculation of IR and Raman intensities, together with the
spectroscopic properties of highly excited molecular
and ionic states; evaluation of transition moments.

3. Graphical and numerical analysis of
Hartree-Fock and correlated  wavefunctions.

4. Generation of zero-order wavefunctions required in the more
extensive treatments of dynamical correlation energy.
Applicability to general systems with many electrons in this
treatment of dynamical correlation energy.
Benchmark treatments of correlation energy using Full-CI calculations.

5. Theoretical mechanistic studies of chemisorption in heterogeneous
catalysis.

6. Reaction field  studies of solvation effects.

7. Treatment of bio--organic and related molecules
through Direct-SCF and Direct-MP2 calculations and electrostatic potential
analysis.

Version 1.0 of the code is now available as a series of modules,
GAMESS-1 - GAMESS-9). A summary of the features of each module is
provided below:

                 Summary of GAMESS-UK Functionality

1. GAMESS-1 - Hartree Fock:

 -  SCF-Energies: conventional and in-core
 -  SCF-Gradients: conventional and in-core
 -  SCF-Frequencies: numerical and analytical 2nd derivatives
 -  Parallelized conventional SCF
 -  Restricted and unrestricted open shell SCF
 -  Generalized valence bond;

2. GAMESS-2 -- Electron Correlation:

 -  MP2 Energies and gradients
 -  MP2 Frequencies for closed and open shell
 -  MP3 Energies
 -  MCSCF Energies and gradients
 -  CASSCF Energies, gradients and numerical 2nd derivatives
 -  MR-DCI Energies, properties and transition moments
 -  Full-CI
 -  Green's functions calculations of Ionization Potential;

3. GAMESS-3 -- direct-SCF and direct-MP2:

 -  Direct-SCF Energies, analytical gradients, and numerical 2nd derivatives
 -  Direct-MP2 Energies, analytical gradients, and numerical 2nd derivatives
 -  Parallelized direct-SCF and gradients;

4. GAMESS-4 -- Molecular Properties:

 -  Mulliken and Lowdin population analysis
 -  Electrostatic Potential-Derived Charges
 -  Distributed Multipole Analysis
 -  IR and Raman Intensities
 -  Multipole Moments
 -  Polarizabilities & Hyperpolarizabilities
 -  Solvation Effects;

5. GAMESS-5 -- Pseudopotentials:

 -  Local and non-local pseudopotentials;

6. GAMESS-6 -- Visualisation:

 -  Pre and post-processing (scheduled for Autumn '93);

7. GAMESS-7 -- Density functional (scheduled for  Autumn  '93)

8. GAMESS-8 -- Hybrid QM + MM  (scheduled for Spring '94)

9. GAMESS-9 -- Semi-empirical (scheduled for Spring '94):

 -  MNDO, AM1, and PM3 hamiltonians;