Analytical second derivatives of excited-state energy within the time-dependent density functional theory coupled with a conductor-like polarizable continuum model

Time-Dependent Approach to Resonance Raman Spectra Including Duschinsky Rotation and Herzberg–Teller Effects: Formalism and Its Realistic Applications

(2012) Huili Ma et al.   Journal of Chemical Theory and Computation

Symmetric versus asymmetric discretization of the integral equations in polarizable continuum solvation models

(2011) Adrian W. Lange et al.   CHEMICAL PHYSICS LETTERS

Molecular-orbital-free algorithm for the excited-state force in time-dependent density functional theory

(2011) Jie Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Analytical approach for the excited-state Hessian in time-dependent density functional theory: Formalism, implementation, and performance

(2011) Jie Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Analytical Hessian of electronic excited states in time-dependent density functional theory with Tamm-Dancoff approximation

(2011) Jie Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Resonance Raman Spectroscopic and Theoretical Investigation of the Excited State Proton Transfer Reaction Dynamics of 2-Thiopyridone

(2011) Rui Du et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Derivative studies in hartree-fock and møller-plesset theories

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

Excited state geometry of photoactive yellow protein chromophore: A combined conductorlike polarizable continuum model and time-dependent density functional study

(2010) Yali Wang et al.   JOURNAL OF CHEMICAL PHYSICS

An Atomic-Orbital-Based Lagrangian Approach for Calculating Geometric Gradients of Linear Response Properties

(2010) Sonia Coriani 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

Time-dependent density functional theory study on the electronic excited-state geometric structure, infrared spectra, and hydrogen bonding of a doubly hydrogen-bonded complex

(2009) Yufang Liu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A density matrix-based quasienergy formulation of the Kohn–Sham density functional response theory using perturbation- and time-dependent basis sets

(2008) Andreas J. Thorvaldsen et al.   JOURNAL OF CHEMICAL PHYSICS