Q-Chem 3.0: More chemistry, faster

COMP 158

Jing Kong, jkong@q-chem.com, Q-Chem Inc, 5001 Baum Blvd, Pittsburgh, PA 15213
Q-Chem is an ab initio quantum chemistry program. To bring you some of the most recent developments in quantum chemistry, the new release of Q-Chem, 3.0, will include the following features/improvements: (1) NMR chemical shifts for large structures in O(N) time; (2) DFT calculations with thousands of basis functions with fast Coulomb; (3) MP2 at the speed of HF and DFT with RI-MP2; (4) A family of EOM-CCSD methods for the ground and excited states of difficult systems, especially open-shell systems; (5) Efficient valence correlation models for bond-breaking; (6) Improved efficiency for derivatives and triple corrections; (7) QM/QM, QM/MM hybrid methods; (8) Anharmonic correction at low cost; (9) Rigorous continue-medium solvation model.