Gamess    Gaussian    Turbomole    NWChem    CPMD    Mopac    Extended Hückel   







Extended Hückel




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Quantum Chemistry Programs

  • Gamess is an ab initio Electronic Structure System. The US (original), PC Gamess, and MacGamess versions are free of charge. They come with graphic programs to produce 2D- or 3D(MacGamess)-plots of orbitals and total densities etc. Gamess goes a long way in scope and capability towards Gaussian. Versions later than 1999 offer Density Functional methods as well. The most recent version is from 12 JAN 2009 (R3). Visit a commented output file for the water molecule to get an idea how Gamess 'looks' like.- On this site we offer scripts making it easy to do the most common computations with PC Gamess and Gamess-US. We also offer a script for automatically compiling and testing Gamess-US starting from the downloaded archive gamess-current.tar.gz, show how the produced Gamess exec can be imported into many types of Linuxes, and helping this process with additional scripts.

  • Gaussian is probably the most comprehensive quantum chemical package available. It has been developed for many years by the Pople group at Pittsburgh. It now is a commercial program which has new versions in about four year development cycles. It can be purchased for Windows 9x, NT4, 2000, XP and Unix/Linux machines up to massively parallel and other supercomputers (this is also true for Gamess, Turbomole, and NWChem), and the Mac OS. The actual release is Gaussian09. The parallel enabled version with concomitant software costs additional license fees.

  • Turbomole version 6.0 obtainable in binary form for Unix/Linux machines, and clusters, is a comprehensive ab initio quantum chemistry package now sold commercially (a free demo version can be requested). It has been developed by R. Ahlrichs' group since the mid 80ies. Its modular format offers an interactive input session producing wrappers capable of running several modules in series and in loops to achieve convergence for most observables of interest. It's main focus is a thorough incorporation of the group theoretical machinery. This turns out to drastically minimize computer time for molecules possessing (high) symmetry. It offers HFSCF, and CI methods and a large choice of basis sets. In addition, a fast, improved DFT package and 'first principles' molecular dynamics are included.

  • NWChem a most comprehensive ab initio Quantum chemistry program suite, including Hartree-Fock, Density Functional, and ab initio Molecular dynamics methods. Several variants of empirical Force Field computations are possible. It is maintained at Pacific North West Laboratory, a US government site, managed by Battelle Memorial Institute. Similar to Gamess it is free of charge for academic institutions. It works on Win32, Unix/Linux workstations and all the way up to supercomputers. The link above gives instructions on how the program can be downloaded. The actual release is version 5.0. It is parallel enabled and can be run on multi-CPU SMP machines or on clusters. The also downloadable ECCE system offers a sophisticated "shell" around several QC packages for graphically generating molecules, running QC computations, extracting and visualizing results.

  • CPMD Car-Parrinello Molecular Dynamics, an ab initio Electronic Structure and Molecular Dynamics Program, current version 3.11.2, free of charge. The CPMD code is a plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics. Its first version was developed by Jurg Hutter at IBM Zurich Research Laboratory starting from the original Car-Parrinello code. During the years many people from diverse organizations contributed to the development of the code and of its pseudopotential library.- You have to compile the code on a Linux/Unix box. It is interesting to get a feeling for what is behind this method. Don't be frustrated, though, there is not much you can do with it on a single CPU Linux box, no matter how fast the machine and how large your RAM/HD. However, it is an excellent way to familiarize yourself with this powerful method, see an installation which works perfectly and is simple for anybody to master.

  • Atomic Orbitals up to Z=120 with an improved Herman-Skillman code

  • Mopac2009 a semiempirical program giving good thermodynamics, free of charge. It has blazing speed and can handle molecules of many thousand atoms - even on a single CPU box.

  • Extended Hückel program but look at CACAO also.

Support for Quantum Chemistry (incomplete!)

  • WebMO (Vers. 10.0):If you want to present hands-on Quantum Chemistry to students in an easily maintained, password protected, fashion, install WebMO on a Unix or Linux server. It can manage Gamess, Gaussian, Mopac, MolPro, NWChem, Q-Chem, Tinker (MM) and other jobs. Molecules are constructed with an online graphical tool which generates reasonable input geometries, optimized by an MM engine. The professional WebMO version now supports multinode computation. In a form driven input section, the quantum chemical method (the "theory") and all the essential input options (the "model chemistry") can be chosen. WebMO is called and managed by internet browser. When your job has finished, a selection of the most important results is extracted from the "raw output" of the computational tool, including optimized 3D molecular structure, normal modes, IR, UV-VIS, or NMR spectrum, as well as atomic charges, dipole moment, bond order, and various thermodynamic data. WebMO is free of charge and maintained by a team at the Chemistry Dep., Hope Univ., Holland, Mich. You are encouraged to test it right now by calling the WebMO Demo Server. A comprehensive manual in PDF form can be downloaded. A complete instruction set for 40 quantum chemistry exercises of high chemical relevance is included.

  • MOLDEN a quantumchemical graphics program (now version 4.7) which takes input from the log-files of Gamess, Gaussian, Mopac and other QC packages. It has many capabilities, e.g. electron density plots in 2D and 3D for every orbital, and various sums and differences of densities with simple coloring. Visualization of vibrational normal motions in vector format or as animations is also possible. It is free of charge for academic users.

  • Molekel an excellent visualization tool for molecules, MO's, animated vibrations and much more, version 5.6 (older 4.3). It can read (not all) output files of Gamess, Gaussian and others.

  • QC chooser a collection of easy to use scripts for running jobs with a variety of quantumchemical programs. Compare results!

  • Refer to the current scripts on the main page.

  • Some downloads
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