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Q-Chem


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OS: Linux, ...





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 dynamic


Link: http://www.q-chem.com/


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