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Q-Chem 4: The Frontier of Quantum Modeling


Q-Chem is a comprehensive ab initio quantum chemistry package for accurate predictions of molecular structures, re48tivities, and vibrational, electronic and NMR spectra. The new release of Q-Chem 4 represents the state-of-the-art of methodology from the highest performance DFT/HF calculations to high level post-HF correlation methods:


IQmol

IQmol: The smart choice in molecular visualization software!

The above image, generated in IQmol, shows the lowest unoccupied molecular orbital (LUMO) for the 12-crown-4 ether complexed with a lithium cation. The mesh superimposed on the system shows the total density.



Q-Chem is available a stand-alone package with a fully integrated graphic interface IQmol. It also serves as the back-end of Spartan.


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