ab initio programs



 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         mike' at \`si.fi.ameslab.gov        M. Schmidt
 GAMESS-UK    125 pounds   cfs' at \`chem.ruu.nl               M. H. Bouts
              sterling
 CADPAC       $1000        cadpac' at \`theory.chemistry.      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;