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Long-range corrected hybrid functionals for pi-conjugated systems: Dependence of the range-separation parameter on conjugation length
(Georgia Institute of Technology, 2011-11)
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, ...
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 ...