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Journal of Chemical Theory and Computation|October 15, 2024
Smoother Semiclassical Dispersion for Density Functional Theory via D3S: Understanding and Addressing Unphysical Minima in the D3 Dispersion Correction ModelNikolay V Tkachenko, Martin Head-GordonThe Journal of Physical Chemistry. A|May 25, 2007
Scaled second-order perturbation corrections to configuration interaction singles: efficient and reliable excitation energy methodsYoung Min Rhee, Martin Head-GordonThe Journal of Chemical Physics|August 21, 2007
Correction to constrained coupled cluster doubles models based on the second coupled cluster central momentDavid W Small, Martin Head-GordonThe Journal of Chemical Physics|July 17, 2017
Coupled cluster valence bond theory for open-shell systems with application to very long range strong correlation in a polycarbene dimerDavid W Small, Martin Head-GordonThe Journal of Chemical Physics|July 17, 2010
A tractable and accurate electronic structure method for static correlations: the perfect hextuples modelJohn A Parkhill, Martin Head-GordonThe Journal of Physical Chemistry. A|August 11, 2006
On the nature of unrestricted orbitals in variational active space wave functionsGregory J Beran, Martin Head-GordonThe Journal of Chemical Physics|May 5, 2007
Orbital-optimized opposite-spin scaled second-order correlation: an economical method to improve the description of open-shell moleculesRohini C Lochan, Martin Head-GordonThe Journal of Chemical Physics|March 3, 2005
A localized basis that allows fast and accurate second-order Moller-Plesset calculationsJoseph E Subotnik, Martin Head-GordonThe Journal of Chemical Physics|January 7, 2005
Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: convergence toward Born-Oppenheimer trajectoriesJohn M Herbert, Martin Head-GordonThe Journal of Chemical Physics|September 24, 2015
Polarization contributions to intermolecular interactions revisited with fragment electric-field response functionsPaul R Horn, Martin Head-GordonPageof 44