Computational Chemistry Links

general

• Computational Chemistry List
• Basis Set Exchange
• Basis Set Library of Don Truhlar
• Basis Set Library of Kirk Peterson
• Computational Chemistry Comparison and Benchmark Database

IUPAC

• Acronyms used in Theoretical Chemistry (1996)
• Quantum chemical B3LYP/cc-pvqz computation of ground-state structures and properties of small molecules with atoms of Z < 18 (hydrogen to argon)(2001)

programs in computational chemistry

• Tools (visualization, data transformation . . )
  • MOLDEN
  • Molekel
  • the Open Source version of Babel
• QM-programs
  • ADF homepage
  • Amsol homepage
  • CFOUR homepage
  • Dalton homepage
  • Gamess homepage
  • HyperChem homepage
  • Gaussian homepage
  • MOLPRO homepage
  • information on MOPAC 7
  • NWChem homepage
  • information on ORCA
  • Q-Chem homepage
  • Turbomole homepage
  • Schrödinger homepage (Jaguar, Titan, MacroModel)
  • Wavefunction homepage (Spartan)
• MM-programs
  • TINKER
  • Ghemical
  • AMBER
  • MacroModel
  • BOSS

other internet resources

• an online source of chemical reference data: NIST Chemistry WebBook
• for physical reference data see the NIST Physical Reference Databases