New Features in Q-Chem 6.2
We are pleased to announce our latest release, Q-Chem 6.2! A variety of new features have been added, including:
- Natural Auger Orbitals for Auger decay, ICD, and related processes for CVS-EOM methods
Nayanthara K. Jayadev, Anna I. Krylov
- ACP-EOMIP-CCSD for partial Auger decay widths
Florian Matz, Thomas Jagau
- EOM-CCSDT for EE and SF states
Manisha, Prashant Uday Manohar
- Dipole filtering for TDKS
John Herbert, Avik Kumar Ojha
- DFT/CIS semi-empirical method, including a new parameterization for X-ray spectroscopy
Aniket Mandal, John Herbert
- Generalization of 1C-NOCIS to two-electron open-shell singlets
Juanes Arias-Martinez, Hamlin Wu, Martin Head-Gordon
- Atomic multipole moment calculation using IAOs
Alexandra McIsaac, Abdulrahman Aldossary, Martin Head-Gordon
- RT-NEO, RT-NEO-Ehrenfest, BO-RT-NEO-Ehrenfest, and RT-NEO-Ehrenfest-QM/MM
Tao E. Li, Mathew Chow, and Sharon Hammes-Schiffer
- NEO multistate DFT (NEO-MSDFT)
Joseph Dickinson, Qi Yu, and Sharon Hammes-Schiffer
- SCS-RIMP2 and SOS-OOMP2 for NEO methods
Jonathan Fetherolf and Sharon Hammes-Schiffer
...and many more! The links above lead to the preprints or journal publications associated with each feature. For a full list of new features and bugfixes, please review the official Q-Chem 6.2 release log here.