MOTECC

Contacts:

Prof. Enrico Clementi
Centro di Ricerca, Sviluppo e Studi Superiori in Sardegna (CRS4)
Casella Postale 488
09100 Cagliari, ITALIA
Phone: +39-(70)-279-6416 or +39-(70)-279-61 (switchboard)
FAX: +39-(70)-279-6400
E-mail: Enrico.Clementi@crs4.it

or

Universite Louis Pasteur
Lab. METECC
3 rue de l'Universite
67084 Strasbourg CEDEX, FRANCE
Phone: +33-(88)-35-8190
FAX: +33-(88)-35-8182

Dr. Giorgina Corongiu
Centro di Ricerca, Sviluppo e Studi Superiori in Sardegna (CRS4)
Casella Postale 488
09100 Cagliari, ITALIA
Phone: +39-(70)-279-6230 or +39-(70)-279-61 (switchboard)
FAX: +39-(70)-279-6400
E-mail: Giorgina.Corongiu@crs4.it

Information and orders can be requested to any of the contacts mentioned above. MOTECC-91 is available for IBM VM and AIX V3 operating systems (not all the programs are available in all three operating system versions, see table enclosed). The cost is $500.00 (US) or the equivalent amount in Italian Liras including one copy of the book: Modern Techniques in Computational Chemistry: MOTECC-91, E. Clementi Ed., ESCOM, Leiden, 1991; one group of programs and one copy of the corresponding Input/Output Documentation manual. The programs are divided in four groups (see table enclosed) and each additional particular combination of group and operating system version is charged US $50.00. For example, the price of the four groups is US $650.00 for one version of operating system. Note that all this pricing information is per CPU.

In 1993 a new edition of the book, manuals and software will be available for distribution from CRS4 and MOTECC-Club, Inc.. We plan to have this version available also for non-IBM hardware. Finally, the new version will contain several non-IBM codes which could be used as alternatives to several of the presently IBM licensed codes.

List and description of IBM-licensed codes in MOTECC-91:

ATOMSCF: Hartree-Fock-Roothaan calculations on atoms. Open and closed shells of s, p, d and f symmetries. Slater, Gaussian, Cartesian Gaussian, Hydrogenic and Oscillating Slater basis functions. Exponent optimization. Properties.

HYCOIN: Highly accurate solutions of the time-independent Schroedinger equation in two-electron, N-center molecular systems using the Hylleraas-CI method.

ALCHEMY-II: A set of programs for direct CI and MCSCF on small and medium sized molecules. One-particle density matrices. One- electron properties. Natural orbitals. Transition density matrices.

HONDO-8: Single configuration SCF (RHF, UHF and ROHF), GVB, MCSCF and CI calculations. Moeller-Plesset up to 4th order. Effective core potentials. Geometry optimization. Force constants and vibrational spectra. Transition state location. Intrinsic Reaction Coordinate method. Electronic coupling matrix elements. Properties.

KGNMOL: Ab initio computations for large molecules. Single configuration SCF (RHF and ROHF). Second order Moeller-Plesset correction. Density functionals and sum of pair correlation methods for correlation energy estimation. Automatic BSSE at the SCF and MP2 levels. Effective core potentials. Electronic properties.

QMDCP: First-principles Molecular Dynamics. Local Density approximation. Nonlocal pseudopotentials. Plane wave expansion for the Kohn-Sham orbitals.

KGNMD: Molecular Dynamics simulations in a microcanonical ensamble of flexible macro-molecules (or molecules) in vacuo and in solution. Bond constraints (SHAKE algorithm). Leap-Frog solution of equations of motion. Coulomb interactions by Ewald sum. Intra- and intermolecular potentials from ab initio calculations and classical 12,6,1. MCY potential for water-water interactions.

NSCATT: Calculation of coherent and incoherent dynamic structure factors of macromolecules and liquids. Neutron time-of-flight spectra.

KGNNCC: Molecular Dynamics simulations in a microcanonical ensamble of rigid water molecules using the NCC potential.

KGNMCYL: Molecular Dynamics simulations of water using the MCYL potential which allows intramolecular motions (vibrational) derived from many-body perturbation calculations.

MICRODY: Microscopic dynamics of nonequilibrium flows and heat transfer in a three dimensional channel using a molecular dynamics method.

BROWNIAN: Hydrodynamics of colloidal suspensions and emulsions. Generalization of the Ermak-McCammon algorithm. Lennard-Jones or Yukawa potential. Shear rate dependence of viscosity, pressure, shear and normal stresses in colloidal suspensions.

PRONET: Prediction of backbone conformations of proteins with a back-propagation neural network procedure.

KGNCA: 2D and 3D simulations of fluid flows using the Lattice Gas Automata technique.

KGNFLOW: P-version finite element program for the solution of 3D incompressible flow equations (Navier-Stokes).

TRB3D: Simulation of a 3D, isotropic, homogeneous turbulent flow in a periodic box of side 2 pi. A pseudospectral technique to compute spatial derivatives and a combination of leapfrog and Crank-Nicolson schemes to advance advective and diffusive terms in the Navierstokes equations are used.

KGNFEM: P-version finite element program for the solution of the 3D equations of elasticity (Navier equations).

AIRPOL: Pseudospectral and finite difference techniques used to evaluate the modification of wind flow and pollutant dispersion caused by interaction of wind field with a large lake.

KGNGRAF: Interactive computer graphics program for the display and manipulation of the results of numerical simulations (quantum mechanical, statistical mechanical and fluid dynamical simulations) from the MOTECC programs. Molecules displays, 2D and 3D contour maps and vector fields. Molecular surfaces, normal mode vibrations, electron density, molecular orbitals, energy levels, ESCA spectra, ribbon models and animations.

XWIB: An X-Windows Interface Builder for scientific and engineering application programs.

REMOTE: A user interface for file transfer and remote execution of numerically intensive programs.

List and description of codes for MOTECC-91 licensed by other organizations and/or individuals:

ATOMSCF (full version): Hartree-Fock-Roothaan calculations on atoms. Open and closed shells of s, p, d and f symmetries. Slater, Gaussian, Cartesian Gaussian, Hydrogenic and Oscillating Slater basis functions. Exponent optimization. Properties.

ATOMCI: Configuration Interaction program for atoms in the Russell-Saunders coupling scheme. Slater (with l up to 9) or Gaussian (with l up to 7) basis sets. General CI or SD-CI calculations. Perturbative selection. Natural orbitals.

AMPAC: Semiempirical calculations with AM1, MNDO and MINDO/3 parameterizations. RHF and UHF methods. Extensive Configuration Interaction. Geometry optimization. Gradient minimization. Transition state location. Reaction paths. Force constants calculation and normal mode analysis. Transition dipoles. Thermodynamic properties. Bond analysis. Dynamic Reaction Coordinate calculations.

KGNMOL (full version): Ab initio computations for large molecules. Single configuration SCF (RHF and ROHF). Second order Moeller-Plesset correction. Density functionals and sum of pair correlation methods for correlation energy estimation. Automatic BSSE at the SCF and MP2 levels. Effective core potentials. Electronic properties. Quantum topology of the charge density and its laplacian.

MELD: Configuration Interaction calculations for molecules. Effective core potentials. Closed and open shell SCF. Two configuration SCF. Nonorthogonal SCF and SCF for many particle, hole and hole/particle states. Coupled HF and SCF properties. HFSCI, HFSDCI, MRSDCI, SDTQCI and full-CI methods. Perturbative selection of configurations. Properties. Transition moments. Spin-orbit elements. Hole amplitudes.

MOLCAS-1: SCF for closed-shell molecules. Restricted Active Space SCF (RASSCF) for MCSCF calculations. CASSCF. Multi-reference CI. Second order Many-Body Perturbation Theory. Coupled Pair Functional (CPF, MCPF, ACPF) calculations. RASSCF State Interaction calculations. First order electric and magnetic properties.

PHOTO: L squared methods for electronic continuum applied to calculation of properties of atoms and small molecules. Excited orbitals in the Static Exchange (SEA) or Random Phase (RPA) approximations. Reactance K-Matrix and Stieltjes Moment Theory (SMT). Transition moments. Oscillator strength densities. Ionization cross sections.

RMPROP: Quantum mechanical scattering problem for nonreactive collisions using the R matrix propagation algorithm.

SIRIUS: Non-relativistic electronic structure for molecules. Complete and Restricted Active Space MCSCF (CASSCF and RASSCF) calculations. Quadratically Convergent Hartree-Fock (QC-HF). CAS and RAS Configuration Interaction. RASCI with natural orbitals. Second order Moeller-Plesset.

VEH-91: Electronic structure of molecules or stereoregular polymers using a Valence Effective Hamiltonian method.

PLH-91: Band structure calculations of regular or helical polymers by an ab initio LCAO-SCF method taking into account the one dimensional translational symmetry.

BNDPKG2: Self consistent energy levels (bands) for solids. Energy distribution of single particle levels and Fermi surface cross sections. Paramagnetic and ferromagnetic metals.

KGNMD (full version): Molecular Dynamics simulations in a microcanonical ensamble of flexible macro-molecules (or molecules) in vacuo and in solution. Bond constraints (SHAKE algorithm). Leap-Frog solution of equations of motion. Coulomb interactions by Ewald sum. Intra- and intermolecular potentials from ab initio calculations and classical 12,6,1. MCY potential for water-water interactions.

BOLT3D: Simulations of complex flows with the Lattice Boltzmann method.



NetSci, ISSN 1092-7360, is published by Network Science Corporation. Except where expressly stated, content at this site is copyright (© 1995 - 2010) by Network Science Corporation and is for your personal use only. No redistribution is allowed without written permission from Network Science Corporation. This web site is managed by:

Network Science Corporation
4411 Connecticut Avenue NW, STE 514
Washington, DC 20008
Tel: (828) 817-9811
E-mail: TheEditors@netsci.org
Website Hosted by Total Choice