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

Vertical excitation energies of linear cyanine dyes by spin-flip time-dependent density functional theory

(2015) Noriyuki Minezawa   CHEMICAL PHYSICS LETTERS

Analytic derivative couplings in time-dependent density functional theory: Quadratic response theory versus pseudo-wavefunction approach

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

Time-dependent projected Hartree-Fock

(2015) Takashi Tsuchimochi 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

Photochemical Ring Opening and Closing of Three Isomers of Diarylethene: Spin–Flip Time-Dependent Density Functional Study

(2015) Miho Isegawa et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Theoretical Estimation of the Bioluminescent Efficiency of the Firefly via a Nonadiabatic Molecular Dynamics Simulation

(2015) Ling Yue et al.   Journal of Physical Chemistry Letters

Optimizing minimum free-energy crossing points in solution: Linear-response free energy/spin-flip density functional theory approach

(2014) Noriyuki Minezawa   JOURNAL OF CHEMICAL PHYSICS

Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory

(2014) Xing Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

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

Excited-State Deactivation Pathways in Uracil versus Hydrated Uracil: Solvatochromatic Shift in the 1nπ* State is the Key

(2014) Xing Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

Automated Search for Minimum Energy Conical Intersection Geometries between the Lowest Two Singlet States S0/S1-MECIs by the Spin-Flip TDDFT Method

(2013) Yu Harabuchi et al.   Journal of Chemical Theory and Computation

The photoisomerization of 11-cis-retinal protonated schiff base in gas phase: Insight from spin-flip density functional theory

(2013) Panwang Zhou et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks

(2012) Yves A. Bernard et al.   JOURNAL OF CHEMICAL PHYSICS

Nonempirically Tuned Range-Separated DFT Accurately Predicts Both Fundamental and Excitation Gaps in DNA and RNA Nucleobases

(2012) Michael E. Foster et al.   Journal of Chemical Theory and Computation

Combined Self-Consistent-Field and Spin-Flip Tamm–Dancoff Density Functional Approach to Potential Energy Surfaces for Photochemistry

(2012) Xuefei Xu et al.   Journal of Physical Chemistry Letters

Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: Delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFT

(2011) Ke Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Spin-adapted open-shell time-dependent density functional theory. III. An even better and simpler formulation

(2011) Zhendong Li et al.   JOURNAL OF CHEMICAL PHYSICS

Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application

(2011) Zhendong Li 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

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory

(2010) Zhendong Li 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

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

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

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

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

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

(2008) Marko Schreiber et al.   JOURNAL OF CHEMICAL PHYSICS

On the Electronically Excited States of Uracil

(2008) Evgeny Epifanovsky et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Optimizing Conical Intersections without Derivative Coupling Vectors:  Application to Multistate Multireference Second-Order Perturbation Theory (MS-CASPT2)†

(2007) Benjamin G. Levine et al.   JOURNAL OF PHYSICAL CHEMISTRY B