From AZHARI%EGFRCUVX.BITNET -x- at -x- phem3.acs.ohio-state.edu Wed Nov 3 03:46:55 1993 Received: from phem3 for AZHARI%EGFRCUVX.BITNET(+ at +)phem3.acs.ohio-state.edu by www.ccl.net (8.6.1/930601.1506) id DAA13578; Wed, 3 Nov 1993 03:38:43 -0500 From: Received: from EGFRCUVX.BITNET (AZHARI*- at -*EGFRCUVX) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #3557) id <01H4V6XB4QHS8XC0QH: at :phem3.acs.ohio-state.edu>; Wed, 3 Nov 1993 04:38:33 EDT Received: from EGFRCUVX.BITNET by EGFRCUVX.BITNET (PMDF #3805 ) id <01H4VJ9RV2800003SU _-at-_)EGFRCUVX.BITNET>; Wed, 3 Nov 1993 10:32:23 O Date: Wed, 03 Nov 1993 10:32:23 +0000 (O) Subject: ab initio programs To: chemistry(+ at +)ccl.net Message-id: <01H4VJ9RV2820003SU {*at*} EGFRCUVX.BITNET> X-VMS-To: IN%"chemistry _-at-_)ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Status: R 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;