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How accurate is density functional theory at predicting dipole moments? An assessment using a new database of 200 benchmark values
Diptarka Hait, Martin Head-Gordon
Dipole moments are a simple, global measure of the accuracy of the electron density of a polar molecule. Dipole moments also affect the interactions of a molecule with other molecu…
Orbital optimization in the perfect pairing hierarchy. Applications to full-valence calculations on linear polyacenes
Susi Lehtola, John Parkhill, Martin Head-Gordon
We describe the implementation of orbital optimization for the models in the perfect pairing hierarchy [Lehtola et al, J. Chem. Phys. 145, 134110 (2016)]. Orbital optimization, whi…
Ultrafast Triplet Pair Formation and Subsequent Thermally Activated Dissociation Control Efficient Endothermic Singlet Exciton Fission
Hannah L. Stern, Alexandre Cheminal, Shane R. Yost +12
Singlet exciton fission (SF), the conversion of one spin-singlet exciton (S1) into two spin-triplet excitons (T1), could provide a means to overcome the Shockley-Queisser limit in…