Analytical derivatives of the individual state energies in ensemble density functional theory method. I. General formalism

Self-consistent implementation of ensemble density functional theory method for multiple strongly correlated electron pairs

(2016) Michael Filatov et al.   JOURNAL OF CHEMICAL PHYSICS

Analytical State-Average Complete-Active-Space Self-Consistent Field Nonadiabatic Coupling Vectors: Implementation with Density-Fitted Two-Electron Integrals and Application to Conical Intersections

(2016) Ignacio Fdez. Galván et al.   Journal of Chemical Theory and Computation

GPU-Accelerated State-Averaged Complete Active Space Self-Consistent Field Interfaced with Ab Initio Multiple Spawning Unravels the Photodynamics of Provitamin D3

(2016) James W. Snyder et al.   Journal of Physical Chemistry Letters

Using the GVB Ansatz to develop ensemble DFT method for describing multiple strongly correlated electron pairs

(2016) Michael Filatov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An atomic orbital-based formulation of analytical gradients and nonadiabatic coupling vector elements for the state-averaged complete active space self-consistent field method on graphical processing units

(2015) James W. Snyder et al.   JOURNAL OF CHEMICAL PHYSICS

An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units

(2015) Edward G. Hohenstein et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum Monte Carlo Treatment of the Charge Transfer and Diradical Electronic Character in a Retinal Chromophore Minimal Model

(2015) Andrea Zen et al.   Journal of Chemical Theory and Computation

Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection

(2014) Samer Gozem et al.   Journal of Chemical Theory and Computation

Spin-restricted ensemble-referenced Kohn-Sham method: basic principles and application to strongly correlated ground and excited states of molecules

(2014) Michael Filatov   Wiley Interdisciplinary Reviews-Computational Molecular Science

Assessment of Density Functional Theory for Describing the Correlation Effects on the Ground and Excited State Potential Energy Surfaces of a Retinal Chromophore Model

(2013) Miquel Huix-Rotllant et al.   Journal of Chemical Theory and Computation

Assessment of Density Functional Methods for Obtaining Geometries at Conical Intersections in Organic Molecules

(2013) Michael Filatov   Journal of Chemical Theory and Computation

Analytical derivatives, forces, force constants, molecular geometries, and related response properties in electronic structure theory

(2013) Peter Pulay   Wiley Interdisciplinary Reviews-Computational Molecular Science

Progress in Time-Dependent Density-Functional Theory

(2012) M.E. Casida et al.   Annual Review of Physical Chemistry

Conical Intersection and Potential Energy Surface Features of a Model Retinal Chromophore: Comparison of EOM-CC and Multireference Methods

(2012) Samer Gozem et al.   Journal of Chemical Theory and Computation

Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model

(2012) Samer Gozem et al.   Journal of Chemical Theory and Computation

Aufbau derived from a unified treatment of occupation numbers in Hartree–Fock, Kohn–Sham, and natural orbital theories with the Karush–Kuhn–Tucker conditions for the inequality constraints ni≤1 and ni≥0

(2010) K. J. H. Giesbertz et al.   JOURNAL OF CHEMICAL PHYSICS

Excitation Energies from Spin-Restricted Ensemble-Referenced Kohn−Sham Method: A State-Average Approach†

(2008) Andranik Kazaryan et al.   JOURNAL OF PHYSICAL CHEMISTRY A