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只看楼主倒序阅读使用道具楼主发表于: 2012-06-30 13:50:29

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Q-Chem quantum chemistry software with crack and license is a comprehensive ab initio quantum chemistry software for accurate predictions of molecular structures, reactivities, and vibrational, electronic and NMR spectra. The new release of Q-Chem 5 represents the state-of-the-art of methodology from the highest performance DFT/HF calculations to high level post-HF correlation methods.
Key features of Q-Chem Software:

Fully integrated graphic interface including molecular builder, input generator, contextual help and visualization toolkit (See amazing image below generated with IQmol; multiple copies available free of charge);
Dispersion-corrected and double hybrid DFT functionals in Qchem;
Faster algorithms for DFT, HF, and coupled-cluster calculations;
Structures and vibrations of excited states with TD-DFT;
Methods for mapping complicated potential energy surfaces;
Efficient valence space models for strong correlation;
More choices for excited states, solvation, and charge-transfer;
Effective Fragment Potential and QM/MM for large systems;

Q-Chem Software license details: