Now showing items 1-2 of 2
The electronic structure of oxo-Mn(salen): Single-reference and multireference approaches
(Georgia Institute of Technology, 2006-04)
Using single- and multireference approaches we have examined many of the low-lying electronic states of oxo-Mn(salen), several of which have not been explored previously. Large complete-active-space self-consistent-field ...
Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals
(Georgia Institute of Technology, 2011-10)
Long-range corrected hybrids represent an increasingly popular class of functionals for density functional theory (DFT) that have proven to be very successful for a wide range of chemical applications. In this Communication, ...