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

First-order nonadiabatic coupling matrix elements between excited states: A Lagrangian formulation at the CIS, RPA, TD-HF, and TD-DFT levels

(2014) Zhendong Li et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

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

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

Ab initio non-adiabatic molecular dynamics

(2013) Enrico Tapavicza et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Perspective: Nonadiabatic dynamics theory

(2012) John C. Tully   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

Derivative Couplings with Built-In Electron-Translation Factors: Application to Benzene

(2012) Shervin Fatehi et al.   Journal of Physical Chemistry Letters

Q-Chem: an engine for innovation

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

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

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

Derivative studies in hartree-fock and møller-plesset theories

(2010) J. A. Pople et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Nonadiabatic coupling vectors for excited states within time-dependent density functional theory in the Tamm–Dancoff approximation and beyond

(2010) Ivano Tavernelli et al.   JOURNAL OF CHEMICAL PHYSICS

First-order nonadiabatic couplings from time-dependent hybrid density functional response theory: Consistent formalism, implementation, and performance

(2010) Robert Send et al.   JOURNAL OF CHEMICAL PHYSICS

Updated Branching Plane for Finding Conical Intersections without Coupling Derivative Vectors

(2010) Satoshi Maeda et al.   Journal of Chemical Theory and Computation

A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm–Dancoff approximation

(2010) Fenglai Liu et al.   MOLECULAR 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

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

The spin-flip extended single excitation configuration interaction method

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

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