Q-Chem 3.1 provides the following important upgrades to Q-Chem 3.0 :
- Several new DFT functional options:
- The nonempirical GGA functional PBE
- M05 and M06 suites of meta-GGA functionals for more accurate predictions of various types of reactions and systems
- Faster correlated excited state method: RI-CIS(D)
- Potential energy surface crossing minimization with EOM-CCSD
- Dyson orbitals for ionization from the ground and excited states within CCSD and EOM-CCSD methods