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Revisiting the density scaling of the non-interacting kinetic energy (2014)
Journal Article
Borgoo, A., Teale, A., & Tozer, D. (2014). Revisiting the density scaling of the non-interacting kinetic energy. Physical Chemistry Chemical Physics, 16(28), 14578-14583. https://doi.org/10.1039/c4cp00170b

Scaling relations play an important role in the understanding and development of approximate functionals in density functional theory. Recently, a number of these relationships have been redefined in terms of the Kohn–Sham orbitals [Calderín, Phys. R... Read More about Revisiting the density scaling of the non-interacting kinetic energy.

Molecular Binding in Post-Kohn-Sham Orbital-Free DFT (2013)
Journal Article
Borgoo, A., Green, J., & Tozer, D. (2014). Molecular Binding in Post-Kohn-Sham Orbital-Free DFT. Journal of Chemical Theory and Computation, 10(12), 5338-5345. https://doi.org/10.1021/ct500670h

Molecular binding in post-Kohn–Sham orbital-free DFT is investigated, using noninteracting kinetic energy functionals that satisfy the uniform electron gas condition and which are inhomogeneous under density scaling. A parameter is introduced that qu... Read More about Molecular Binding in Post-Kohn-Sham Orbital-Free DFT.

Assessment of tuning methods for enfacing approximate energy linearity in range-separated hybrid functionals (2013)
Journal Article
Gledhill, J. D., Peach, M. J., & Tozer, D. J. (2013). Assessment of tuning methods for enfacing approximate energy linearity in range-separated hybrid functionals. Journal of Chemical Theory and Computation, 9(10), 4414-4420. https://doi.org/10.1021/ct400592a

A range of tuning methods, for enforcing approximate energy linearity through a system-by-system optimization of a range-separated hybrid functional, are assessed. For a series of atoms, the accuracy of the frontier orbital energies, ionization poten... Read More about Assessment of tuning methods for enfacing approximate energy linearity in range-separated hybrid functionals.

Density Scaling of Noninteracting Kinetic Energy Functionals (2013)
Journal Article
Borgoo, A., & Tozer, D. (2013). Density Scaling of Noninteracting Kinetic Energy Functionals. Journal of Chemical Theory and Computation, 9(5), 2250-2255. https://doi.org/10.1021/ct400129d

The influence of imposing an approximate density scaling condition on a noninteracting kinetic energy functional is investigated. A simple generalized gradient approximation (GGA) is presented, which satisfies both the density scaling condition and t... Read More about Density Scaling of Noninteracting Kinetic Energy Functionals.

Influence of Triplet Instabilities in TDDFT (2011)
Journal Article
Peach, M., Williamson, M., & Tozer, D. (2011). Influence of Triplet Instabilities in TDDFT. Journal of Chemical Theory and Computation, 7(11), 3578-3585. https://doi.org/10.1021/ct200651r

Singlet and triplet vertical excitation energies from time-dependent density functional theory (TDDFT) can be affected in different ways by the inclusion of exact exchange in hybrid or Coulomb-attenuated/range-separated exchange–correlation functiona... Read More about Influence of Triplet Instabilities in TDDFT.

Dispersion, static correlation, and delocalisation errors in density functional theory: An electrostatic theorem perspective (2011)
Journal Article
Dwyer, A., & Tozer, D. (2011). Dispersion, static correlation, and delocalisation errors in density functional theory: An electrostatic theorem perspective. The Journal of Chemical Physics, 135(16), Article 164110. https://doi.org/10.1063/1.3653980

Dispersion, static correlation, and delocalisation errors in density functional theory are considered from the unconventional perspective of the force on a nucleus in a stretched diatomic molecule. The electrostatic theorem of Feynman is used to rela... Read More about Dispersion, static correlation, and delocalisation errors in density functional theory: An electrostatic theorem perspective.

Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations (2009)
Journal Article
Lutnæs, O., Teale, A., Helgaker, T., Tozer, D., Ruud, K., & Gauss, J. (2009). Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations. The Journal of Chemical Physics, 131(14), https://doi.org/10.1063/1.3242081

An accurate set of benchmark rotational g tensors and magnetizabilities are calculated using coupled-cluster singles-doubles (CCSD) theory and coupled-cluster single-doubles-perturbative-triples [CCSD(T)] theory, in a variety of basis sets consisting... Read More about Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations.

Excited state surfaces in density functional theory: A new twist on an old problem (2009)
Journal Article
Wiggins, P., Williams, J., & Tozer, D. (2009). Excited state surfaces in density functional theory: A new twist on an old problem. The Journal of Chemical Physics, 131(9), Article 091101. https://doi.org/10.1063/1.3222641

Excited state surfaces in density functional theory and the problem of charge transfer are considered from an orbital overlap perspective. For common density functional approximations, the accuracy of the surface will not be uniform if the spatial ov... Read More about Excited state surfaces in density functional theory: A new twist on an old problem.

Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity (2008)
Journal Article
Teale, A., De Proft, F., & Tozer, D. (2008). Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity. The Journal of Chemical Physics, 129(4), Article 044110. https://doi.org/10.1063/1.2961035

Orbital energies in Kohn–Sham density functional theory (DFT) are investigated, paying attention to the role of the integer discontinuity in the exact exchange-correlation potential. A series of closed-shell molecules are considered, comprising some... Read More about Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity.

Excitation energies in density functional theory: An evaluation and a diagnostic test (2008)
Journal Article
Peach, M., Benfield, P., Helgaker, T., & Tozer, D. (2008). Excitation energies in density functional theory: An evaluation and a diagnostic test. The Journal of Chemical Physics, 128(4), Article 044118. https://doi.org/10.1063/1.2831900

Electronic excitation energies are determined using the CAM-B3LYP Coulomb-attenuated functional [ T. Yanai et al. Chem. Phys. Lett. 393, 51 (2004) ], together with a standard generalized gradient approximation (GGA) and hybrid functional. The degree... Read More about Excitation energies in density functional theory: An evaluation and a diagnostic test.

Modeling the adiabatic connection in H₂ (2007)
Journal Article
Peach, M., Teale, A., & Tozer, D. (2007). Modeling the adiabatic connection in H₂. The Journal of Chemical Physics, 126(24), https://doi.org/10.1063/1.2747248

Full configuration interaction (FCI) data are used to quantify the accuracy of approximate adiabatic connection (AC) forms in describing the ground state potential energy curve of H2, within spin-restricted density functional theory (DFT). For each i... Read More about Modeling the adiabatic connection in H₂.

Influence of Coulomb-attenuation on exchange-correlation functional quality. (2006)
Journal Article
Peach, M., Cohen, A., & Tozer, D. (2006). Influence of Coulomb-attenuation on exchange-correlation functional quality. Physical Chemistry Chemical Physics, 8(39), 4543-4549. https://doi.org/10.1039/b608553a

The dependence of functional quality on the attenuation parameters—which control the limiting (r12 → 0, ∞) values and the rate of attenuation—is investigated for a Coulomb-attenuated exchange–correlation functional. For the attenuation and functional... Read More about Influence of Coulomb-attenuation on exchange-correlation functional quality..

The intramolecular β-fluorine⋯ammonium interaction in 4- and 8-membered rings. (2006)
Journal Article
Gooseman, N., O'Hagan, D., Slawin, A., Teale, A., Tozer, D., & Young, R. (2006). The intramolecular β-fluorine⋯ammonium interaction in 4- and 8-membered rings. Chemical Communications, 2006(30), 3190-3192. https://doi.org/10.1039/b606334a

The structures of 3-fluoroazetidinium hydrochloride and 3-fluoro-1,5-diazacyclooctane hydrobromide are explored both by X-ray diffraction analysis and DFT calculations, and the conformations of these molecules are shown to be significantly influenced... Read More about The intramolecular β-fluorine⋯ammonium interaction in 4- and 8-membered rings..

Choice of exchange-correlation functional for computing NMR indirect spin-spin coupling constants. (2006)
Journal Article
Keal, T., Helgaker, T., Salek, P., & Tozer, D. (2006). Choice of exchange-correlation functional for computing NMR indirect spin-spin coupling constants. Chemical Physics Letters, 425(1-3), 163-166. https://doi.org/10.1016/j.cplett.2006.05.032

The choice of exchange-correlation functional for the determination of indirect nuclear spin–spin coupling constants in density-functional theory is considered. In an assessment of one-bond 1JCH couplings, the PBE functional was recently shown [S.N.... Read More about Choice of exchange-correlation functional for computing NMR indirect spin-spin coupling constants..

Rotational g tensors calculated using hybrid exchange-correlation functionals with the optimized effective potential approach (2006)
Journal Article
Lutnaes, O., Teale, A., Helgaker, T., & Tozer, D. (2006). Rotational g tensors calculated using hybrid exchange-correlation functionals with the optimized effective potential approach. Journal of Chemical Theory and Computation, 2(3), 827-834. https://doi.org/10.1021/ct060038n

The calculation of rotational g tensors using density functional theory (DFT) with hybrid exchange-correlation functionals is considered. A total of 143 rotational g tensor elements in 58 molecules (67 isotopic combinations) are calculated using thre... Read More about Rotational g tensors calculated using hybrid exchange-correlation functionals with the optimized effective potential approach.

Assessment of a Coulomb-attenuated exchange-correlation energy functional (2005)
Journal Article
Peach, M., Helgaker, T., Salek, P., Keal, T., Lutnaes, O., Tozer, D., & Handy, N. (2005). Assessment of a Coulomb-attenuated exchange-correlation energy functional. Physical Chemistry Chemical Physics, 8(5), 558-562. https://doi.org/10.1039/b511865d

The recently proposed CAM-B3LYP exchange–correlation energy functional, based on a partitioning of the r−112 operator in the exchange interaction into long- and short-range components, is assessed for the determination of molecular thermochemistry, s... Read More about Assessment of a Coulomb-attenuated exchange-correlation energy functional.

Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn-Sham theory (2003)
Journal Article
Tozer, D. (2003). Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn-Sham theory. The Journal of Chemical Physics, 119(24), 12697-12699. https://doi.org/10.1063/1.1633756

Charge-transfer (CT) electronic excitation energies are known to be very poorly predicted by time-dependent density functional theory (TDDFT) using local exchange-correlation functionals. Insight into this observation is provided by a simple analysis... Read More about Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn-Sham theory.

Helium dimer dispersion forces and correlation potentials in density functional theory (2002)
Journal Article
Allen, M., & Tozer, D. (2002). Helium dimer dispersion forces and correlation potentials in density functional theory. The Journal of Chemical Physics, 117(24), 11113-11120. https://doi.org/10.1063/1.1522715

The dispersion interaction in the helium dimer is considered from the viewpoint of the force on a nucleus. At large internuclear separations, Brueckner coupled cluster BD(T) forces agree well with near-exact dispersion forces. The atomic density dist... Read More about Helium dimer dispersion forces and correlation potentials in density functional theory.