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Useful Links

Codes Maintained by Working Party Members

  • CADPAC - The Cambridge Analytic Derivatives Package.
  • DALTON - The Dalton QCP represents a powerful quantum chemistry program for the calculation of molecular properties with SCF, MP2, MCSCF or CC wave functions.
  • GRACE - The GRACE software package provides a wide range of functionality for the location and characterisation of transition structures in hybrid QM/MM treatments of large, flexible systems involving several thousand degrees of freedom.
  • MOLPRO - Molpro is a complete system of ab initio programs for molecular electronic structure calculations, with the emphasis on highly accurate computations, with extensive treatment of the electron correlation problem through the multiconfiguration-reference CI, coupled cluster and associated methods.
  • GAMESS-UK - GAMESS-UK is the general purpose ab initio molecular electronic structure program for performing SCF-, DFT- and MCSCF-gradient calculations, together with a variety of techniques for post Hartree Fock calculations.
  • ORIENT and other programs available from Anthony Stone.
  • Q-Chem - Q-Chem is an ab initio electronic structure program, capable of performing first principles calculations on both the ground and excited states of molecules.
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    Databases containing Quantum Chemical Information

  • PNNL Basis Set Library, European Mirror at Daresbury
  • Density Function Repository
  • Quantum Chemical Literature Database QCLB - Free web access to last years version (Release 98, containing 41,262 data).
  • Computational Results DataBase at EMSL
  • Fundamental constants from NIST
  • NIST Chemistry WebBook - Thermochemical data collection at NIST);
  • NIST SickList Database - List of molecules for which particular ab initio computational methods give poor results);
  • NIST Computational Chemistry Comparison and Benchmark Database - Thermochemical data vs. ab initio methods
  • Web Elements (@ Sheffield);

    • Other Chemistry Resources

  • Sheffield Chemdex - Comprehensive Chemistry index
  • Computational Chemistry List - CCL at OSC
  • ANTAS - Good chemistry resource list by B. Manunza, Sassari, Italy
  • Chemie.de - Includes conference and job listings, etc.
  • Links for Chemists at Liverpool - Comprehensive list, about 5800 entries
  • UK Computational Chemistry Working Party
  • TipTop (physics links)
  • the ISI's 1000 Most Cited Chemists List and a search engine for the "ISI's 10858 most cited chemists" (both are as of June 97)

    • Lists of Universities, Sites, etc.

  • UK Chemistry Departments (at Liverpool)
  • US Universities
  • Chemistry sites worldwide (at Cambridge Chemistry)
  • TOP500 Supercomputer Sites
  • Libweb - List of library webpages from ca. 70 countries
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