Q-Chem 6.3 has been released — and it contains a number of updates
- Robust SCF, a sophisticated new “black-box” multi-stage algorithm that provides robust convergence for HF and DFT;
- Improvements to DFT performance;
- New analysis tools, such as Broken Bond Orbitals, TDDFT charge-transfer metrics, and ALMO (MSDFT) diabatic coupling calculations with ∆SCF excited states;
- New methods for modeling spectroscopy, including several methods for modeling Auger decay;
- New methods for open-shell species, including complex-valued RI- EOM-CCSD, spin-orbit coupling effects in EOM-DEA/DIP, and EOM- DIP/DEA-CCSD gradients;
- More many-body methods: CC2 with size-consistent Brillouin-Wigner partitioning, and EOM-CCSDT for EE, SF, IP, EA, DIP, and DEA.
The full release notes are here https://www.q-chem.com/explore/qc63/
Q-Chem provides a vast library of state-of-the-art methods for modelling molecular systems, enabling quick, accurate predictions of electronic and molecular structure, reactivities, properties, spectra etc. And it runs on Apple Silicon.