Calculations of non-adiabatic couplings within equation-of-motion coupled-cluster framework: Theory, implementation, and validation against multi-reference methods

Crossing conditions in coupled cluster theory

(2017) Eirik F. Kjønstad et al.   JOURNAL OF CHEMICAL PHYSICS

The Spin-Flip Variant of the Algebraic-Diagrammatic Construction Yields the Correct Topology of S1/S0 Conical Intersections

(2017) Daniel Lefrancois et al.   Journal of Chemical Theory and Computation

Analytical Derivative Coupling for Multistate CASPT2 Theory

(2017) Jae Woo Park et al.   Journal of Chemical Theory and Computation

Resolving the Notorious Case of Conical Intersections for Coupled Cluster Dynamics

(2017) Eirik F. Kjønstad et al.   Journal of Physical Chemistry Letters

Controlling Photorelaxation in Uracil with Shaped Laser Pulses: A Theoretical Assessment

(2017) Daniel Keefer et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Photoinduced Chemistry in Fluorescent Proteins: Curse or Blessing?

(2016) Atanu Acharya et al.   CHEMICAL REVIEWS

Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases

(2016) Roberto Improta et al.   CHEMICAL REVIEWS

Surface hopping investigation of the relaxation dynamics in radical cations

(2016) Mariana Assmann et al.   JOURNAL OF CHEMICAL PHYSICS

Wave function continuity and the diagonal Born-Oppenheimer correction at conical intersections

(2016) Garrett A. Meek et al.   JOURNAL OF CHEMICAL PHYSICS

The best of both Reps—Diabatized Gaussians on adiabatic surfaces

(2016) Garrett A. Meek 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

Probing Electronic Wave Functions of Sodium-Doped Clusters: Dyson Orbitals, Anisotropy Parameters, and Ionization Cross-Sections

(2016) Anastasia O. Gunina et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Solvated Electrons in Clusters: Magic Numbers for the Photoelectron Anisotropy

(2015) Adam H. C. West et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structure and Dynamics of the 1(TT) State in a Quinoidal Bithiophene: Characterizing a Promising Intramolecular Singlet Fission Candidate

(2015) Alan D. Chien et al.   Journal of Physical Chemistry C

Angle-Resolved Photoemission of Solvated Electrons in Sodium-Doped Clusters

(2015) Adam H. C. West et al.   Journal of Physical Chemistry Letters

Derivative couplings between TDDFT excited states obtained by direct differentiation in the Tamm-Dancoff approximation

(2014) Qi Ou et al.   JOURNAL OF CHEMICAL PHYSICS

New tools for the systematic analysis and visualization of electronic excitations. I. Formalism

(2014) Felix Plasser et al.   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

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

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

Exciton analysis of many-body wave functions: Bridging the gap between the quasiparticle and molecular orbital pictures

(2014) Stefanie A. Bäppler et al.   PHYSICAL REVIEW A

Angle-resolved valence shell photoelectron spectroscopy of neutral nanosized molecular aggregates

(2014) Ruth Signorell et al.   Chemical Science

Recent Advances in Singlet Fission

(2013) Millicent B. Smith et al.   Annual Review of Physical Chemistry

Mapping the Excited State Potential Energy Surface of a Retinal Chromophore Model with Multireference and Equation-of-Motion Coupled-Cluster Methods

(2013) Samer Gozem et al.   Journal of Chemical Theory and Computation

Fission of Entangled Spins: An Electronic Structure Perspective

(2013) Xintian Feng et al.   Journal of Physical Chemistry Letters

Ab initio non-adiabatic molecular dynamics

(2013) Enrico Tapavicza et al.   PHYSICAL CHEMISTRY 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

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

Q-Chem: an engine for innovation

(2012) Anna I. Krylov et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

The molecular nature of photovoltage losses in organic solar cells

(2011) Cody W. Schlenker et al.   CHEMICAL COMMUNICATIONS

Analytic derivative couplings between configuration-interaction-singles states with built-in electron-translation factors for translational invariance

(2011) Shervin Fatehi et al.   JOURNAL OF CHEMICAL PHYSICS

Nonadiabatic Dynamics of Uracil: Population Split among Different Decay Mechanisms

(2011) Dana Nachtigallová et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Nonradiative Deactivation Mechanisms of Uracil, Thymine, and 5-Fluorouracil: A Comparative ab Initio Study

(2011) Shohei Yamazaki et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Role of Rydberg States in the Photochemical Dynamics of Ethylene

(2011) Toshifumi Mori et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Coupled-cluster theory and its equation-of-motion extensions

(2011) Rodney J. Bartlett   Wiley Interdisciplinary Reviews-Computational Molecular Science

Excited state coupled cluster methods

(2011) Kristian Sneskov et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Singlet Fission

(2010) Millicent B. Smith et al.   CHEMICAL REVIEWS

Products of the Benzene + O(3P) Reaction†

(2010) Craig A. Taatjes et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quasidiabatic states described by coupled-cluster theory

(2009) Takatoshi Ichino et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic evaluation of the nonadiabatic coupling vector between excited states using equation-of-motion coupled-cluster theory

(2009) Attila Tajti 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

Jahn–Teller distortions in the electronically excited states of sym-triazine

(2009) V.A. Mozhayskiy et al.   MOLECULAR 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

On the Electronically Excited States of Uracil

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

Conical for Stepwise, Glancing for Concerted: The Role of the Excited-State Topology in the Three-Body Dissociation ofsym-Triazine

(2008) Vadim A. Mozhayskiy et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Excited electronic states and photophysics of uracil–water complexes

(2007) Akihiko Yoshikawa et al.   CHEMICAL PHYSICS