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.
More information¶
- Homepage: https://www.q-chem.com
Availability¶
| Module | NIC5 | Hercules2 | Dragon2 | Lemaitre3 | Dragon1 |
|---|---|---|---|---|---|
| Q-Chem/5.1.2-foss-2018b | ✓ | ||||
| Q-Chem/5.2.1-intel-2018b | ✓ |