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Monday, June 2, 2008

Q-chem quantum chemistry package

Single Node Unix Workstations
See supported platforms here

The Ultimate Quantum Solution
to Problems of All Sizes

Q-Chem is a comprehensive ab initio quantum chemistry package. Its capabilities range from the highest performance DFT/HF calculations to high level post-HF correlation methods. Q-Chem tackles a wide range of problems in commercial, academic and government laboratories, including:

  • Molecular Structures
  • Chemical Reactions
  • Molecular Vibrations

  • Electronic Spectra
  • NMR Spectra
  • Solvation Effects

Q-Chem provides users with some distinct advantages:
  • Fast DFT calculations with accurate linear scaling algorithms
  • A wide range of post-HF correlation methods that are efficient and unique
  • Quantum calculations extended with QM/MM and molecular dynamics
  • Detailed description in Q-Chem paper

How to Obtain Q-Chem

Q-Chem is available in two ways:

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