3 papers
physics.chem-ph2020
Third order Møller-Plesset theory made more useful? The role of density functional theory orbitals
Adam Rettig, Diptarka Hait, Luke W. Bertels +1
The practical utility of Møller-Plesset (MP) perturbation theory is severely constrained by the use of Hartree-Fock (HF) orbitals. It has recently been shown that use of regularize…
physics.chem-ph2019
Beyond the Coulson-Fischer point: Characterizing single excitation CI and TDDFT for excited states in single bond dissociations
Diptarka Hait, Adam Rettig, Martin Head-Gordon
Linear response time dependent density functional theory (TDDFT), which builds upon configuration interaction singles (CIS) and TD-Hartree-Fock (TDHF), is the most widely used clas…
physics.chem-ph2018
Well-behaved versus ill-behaved density functionals for single bond dissociation: Separating success from disaster functional by functional for stretched H
Diptarka Hait, Adam Rettig, Martin Head-Gordon
Unrestricted DFT methods are typically expected to describe the homolytic dissociation of nonpolar single bonds in neutral species with qualitative accuracy, due to the lack of sig…