New features in the Q-Chem 6.4 release include: Core-valence separation (CVS) scheme for ROCIS, XCIS, and QROCISfor calculating accurate core-level spectra of open-shell systems (Avik
New features in the Q-Chem 6.4 release include: Core-valence separation (CVS) scheme for ROCIS, XCIS, and QROCISfor calculating accurate core-level spectra of open-shell systems (Avik