A general spin-complete spin-flip configuration interaction method

Accurate multi-reference study of Si3 electronic manifold

(2016) C. E. M. Gonçalves et al.   THEORETICAL CHEMISTRY ACCOUNTS

Spin-flip, tensor equation-of-motion configuration interaction with a density-functional correction: A spin-complete method for exploring excited-state potential energy surfaces

(2015) Xing Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Spin-flip configuration interaction singles with exact spin-projection: Theory and applications to strongly correlated systems

(2015) Takashi Tsuchimochi   JOURNAL OF CHEMICAL PHYSICS

Bonding and singlet-triplet gap of silicon trimer: Effects of protonation and attachment of alkali metal cations

(2015) Nguyen Minh Tam et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Testing Noncollinear Spin-Flip, Collinear Spin-Flip, and Conventional Time-Dependent Density Functional Theory for Predicting Electronic Excitation Energies of Closed-Shell Atoms

(2014) Xuefei Xu et al.   Journal of Chemical Theory and Computation

Dynamics Simulations with Spin-Flip Time-Dependent Density Functional Theory: Photoisomerization and Photocyclization Mechanisms of cis-Stilbene in ππ* States

(2014) Yu Harabuchi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Quasidegenerate Second-Order Perturbation Theory Approximation to RAS-nSF for Excited States and Strong Correlations

(2013) Nicholas J. Mayhall et al.   Journal of Chemical Theory and Computation

Optimizing conical intersections of solvated molecules: The combined spin-flip density functional theory/effective fragment potential method

(2012) Noriyuki Minezawa et al.   JOURNAL OF CHEMICAL PHYSICS

The electronic spectrum of Si3 I: Triplet D3h system

(2012) N. J. Reilly et al.   JOURNAL OF CHEMICAL PHYSICS

Projected Hartree–Fock theory

(2012) Carlos A. Jiménez-Hoyos et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical and numerical assessments of spin-flip time-dependent density functional theory

(2012) Zhendong Li et al.   JOURNAL OF CHEMICAL PHYSICS

Excitation energies of retinal chromophores: critical role of the structural model

(2012) Omar Valsson et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Restricted active space spin-flip (RAS-SF) with arbitrary number of spin-flips

(2012) Franziska Bell et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications

(2011) Péter G. Szalay et al.   CHEMICAL REVIEWS

Perspective on “The restricted active space self-consistent-field method, implemented with a split-graph unitary group approach”

(2011) Mark S. Gordon et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Quasi-degenerate second-order perturbation theory for occupation restricted multiple active space self-consistent field reference functions

(2011) Luke Roskop et al.   JOURNAL OF CHEMICAL PHYSICS

Photoisomerization of Stilbene: A Spin-Flip Density Functional Theory Approach

(2011) Noriyuki Minezawa et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Spin-flip time dependent density functional theory applied to excited states with single, double, or mixed electron excitation character

(2010) Zilvinas Rinkevicius et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of noncollinear spin-flip Tamm–Dancoff approximation time-dependent density-functional theory for the photochemical ring-opening of oxirane

(2010) Miquel Huix-Rotllant et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Optimizing Conical Intersections by Spin−Flip Density Functional Theory: Application to Ethylene

(2009) Noriyuki Minezawa et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structures of Silicon Cluster Cations in the Gas Phase

(2009) Jonathan T. Lyon et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions

(2008) Prashant U. Manohar et al.   JOURNAL OF CHEMICAL PHYSICS

The spin-flip extended single excitation configuration interaction method

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