Q-Chem

Description

Q-Chem is a general-purpose electronic structure package featuring a variety of established and new methods implemented using innovative algorithms that enable fast calculations of large systems on regular lab workstations using density functional and wave-function based approaches. It offers an integrated graphical interface and input generator, large selection of functionals and correlation methods including methods for electronically excited states and open-shell systems.

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Availability

Module NIC5 Hercules2 Dragon2 Lemaitre3 Dragon1
Q-Chem/5.1.2-foss-2018b        
Q-Chem/5.2.1-intel-2018b