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

Performance of Tamm-Dancoff approximation on nonadiabatic couplings by time-dependent density functional theory

(2014) Chunping Hu et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels

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

Calculating Derivative Couplings between Time-Dependent Hartree–Fock Excited States with Pseudo-Wavefunctions

(2014) Ethan C. Alguire et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Derivative Couplings between Time-Dependent Density Functional Theory Excited States in the Random-Phase Approximation Based on Pseudo-Wavefunctions: Behavior around Conical Intersections

(2014) Qi Ou 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

Perspective: Nonadiabatic dynamics theory

(2012) John C. Tully   JOURNAL OF CHEMICAL PHYSICS

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

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

Nonadiabatic coupling vectors within linear response time-dependent density functional theory

(2009) Ivano Tavernelli et al.   JOURNAL OF 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

Non-adiabatic dynamics using time-dependent density functional theory: Assessing the coupling strengths

(2009) Ivano Tavernelli et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Nonadiabatic couplings from time-dependent density functional theory. II. Successes and challenges of the pseudopotential approximation

(2008) Chunping Hu et al.   JOURNAL OF CHEMICAL PHYSICS