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 Q-Chem
  • Q-Chem
  • 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: 
    1. Molecular Structures;
    2. Chemical Reactions;
    3. Molecular Vibrations;
    4. Electronic Spectra;
    5. NMR Spectra;
    6. Solvation Effects.

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


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