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
Third-Order Møller-Plesset Perturbation Theory Made Useful? Choice of Orbitals and Scaling Greatly Improves Accuracy for Thermochemistry, Kinetics and Intermolecular Interactions
Luke W. Bertels, Joonho Lee, Martin Head-Gordon
We develop and test methods that include second and third-order perturbation theory (MP3) using orbitals obtained from regularized orbital-optimized second-order perturbation theor…
physics.chem-ph2019
Kohn-Sham Density Functional Theory with Complex, Spin-Restricted Orbitals: Accessing a New Class of Densities without the Symmetry Dilemma
Joonho Lee, Luke W. Bertels, Martin Head-Gordon
We show that using complex, spin-restricted orbitals (cR) in Kohn-Sham density functional theory (KS-DFT) allows one to access a new class of densities that is not accessible by ei…