Communication: CDFT-CI couplings can be unreliable when there is fractional charge transfer

Local Scaling Correction for Reducing Delocalization Error in Density Functional Approximations

(2015) Chen Li et al.   PHYSICAL REVIEW LETTERS

Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations

(2014) Adam Kubas et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic energy gradients for constrained DFT-configuration interaction

(2014) Benjamin Kaduk et al.   JOURNAL OF CHEMICAL PHYSICS

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

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Constrained Density Functional Theory

(2011) Benjamin Kaduk et al.   CHEMICAL REVIEWS

The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics

(2010) Troy Van Voorhis et al.   Annual Review of Physical Chemistry

Communication: Conical intersections using constrained density functional theory–configuration interaction

(2010) Benjamin Kaduk et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical characterization of photoinduced electron transfer in rigidly linked donor–acceptor molecules: the fragment charge difference and the generalized Mulliken–Hush schemes

(2010) Sheng-Jui Lee et al.   MOLECULAR PHYSICS

Constrained density functional theory based configuration interaction improves the prediction of reaction barrier heights

(2009) Qin Wu et al.   JOURNAL OF CHEMICAL PHYSICS

Discontinuous Nature of the Exchange-Correlation Functional in Strongly Correlated Systems

(2009) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS

Fractional spins and static correlation error in density functional theory

(2008) Aron J. Cohen et al.   JOURNAL OF CHEMICAL PHYSICS