Efficient implementation of restricted active space configuration interaction with the hole and particle approximation

Strongly correlated barriers to rotation from parametric two-electron reduced-density-matrix methods in application to the isomerization of diazene

(2012) Andrew M. Sand et al.   JOURNAL OF CHEMICAL PHYSICS

Avoided crossings, conical intersections, and low-lying excited states with a single reference method: The restricted active space spin-flip configuration interaction approach

(2012) David Casanova   JOURNAL OF CHEMICAL PHYSICS

Structure of Fermionic Density Matrices: CompleteN-Representability Conditions

(2012) David A. Mazziotti   PHYSICAL REVIEW LETTERS

Two-Electron Reduced Density Matrix as the Basic Variable in Many-Electron Quantum Chemistry and Physics

(2011) David A. Mazziotti   CHEMICAL REVIEWS

Mechanism for Singlet Fission in Pentacene and Tetracene: From Single Exciton to Two Triplets

(2011) Paul M. Zimmerman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical Study of Substituted PBPB Dimers: Structural Analysis, Tetraradical Character, and Excited States

(2010) Franziska Bell et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples

(2009) David Casanova et al.   JOURNAL OF CHEMICAL PHYSICS

Restricted active space spin-flip configuration interaction approach: theory, implementation and examples

(2009) David Casanova et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space

(2008) Anna I. Krylov   Annual Review of Physical Chemistry

Parametric two-electron reduced-density-matrix method applied to computing molecular energies and properties at nonequilibrium geometries

(2008) A. Eugene DePrince et al.   JOURNAL OF CHEMICAL PHYSICS

The spin-flip extended single excitation configuration interaction method

(2008) David Casanova et al.   JOURNAL OF CHEMICAL PHYSICS