Choosing an atomic basis set for TD-DFT, SOPPA, ADC(2), CIS(D), CC2 and EOM-CCSD calculations of low-lying excited states of organic dyes

Dynamics simulations of photoinduced proton transfer reactions of 2-(2′-hydroxyphenyl)benzoxazole in the gas phase and its hydrated clusters

(2014) Rathawat Daengngern et al.   CHEMICAL PHYSICS LETTERS

Comparison of LC-TDDFT and ADC(2) Methods in Computations of Bright and Charge Transfer States in Stacked Oligothiophenes

(2014) Hao Li et al.   Journal of Chemical Theory and Computation

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

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

Dye chemistry with time-dependent density functional theory

(2014) Adèle D. Laurent et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

TD-DFT benchmarks: A review

(2013) Adèle D. Laurent et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Application of the scaled-opposite-spin approximation to algebraic diagrammatic construction schemes of second order

(2013) Caroline M. Krauter et al.   JOURNAL OF CHEMICAL PHYSICS

General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: Theory and benchmarks

(2013) Evgeny Epifanovsky et al.   JOURNAL OF CHEMICAL PHYSICS

Implementation of the CCSD-PCM linear response function for frequency dependent properties in solution: Application to polarizability and specific rotation

(2013) Marco Caricato   JOURNAL OF CHEMICAL PHYSICS

Excited-State Geometries of Heteroaromatic Compounds: A Comparative TD-DFT and SAC-CI Study

(2013) Diane Bousquet et al.   Journal of Chemical Theory and Computation

Chemically intuitive indices for charge-transfer excitation based on SAC-CI and TD-DFT calculations

(2013) Masahiro Ehara et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Electronically Excited States in Poly(p-phenylenevinylene): Vertical Excitations and Torsional Potentials from High-Level Ab Initio Calculations

(2013) Aditya N. Panda et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Dalton quantum chemistry program system

(2013) Kestutis Aidas et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

On the Computation of Adiabatic Energies in Aza-Boron-Dipyrromethene Dyes

(2012) Siwar Chibani et al.   Journal of Chemical Theory and Computation

Benchmarks for 0–0 transitions of aromatic organic molecules: DFT/B3LYP, ADC(2), CC2, SOS-CC2 and SCS-CC2 compared to high-resolution gas-phase data

(2012) Nina O. C. Winter et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Q-Chem: an engine for innovation

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

Assessment of TD-DFT and CC2 Methods for the Calculation of Resonance Raman Intensities: Application too-Nitrophenol

(2011) Julien Guthmuller   Journal of Chemical Theory and Computation

Assessing Excited State Methods by Adiabatic Excitation Energies

(2011) Robert Send et al.   Journal of Chemical Theory and Computation

A Computational Study (TDDFT and RICC2) of the Electronic Spectra of Pyranoanthocyanins in the Gas Phase and Solution

(2011) Angelo Domenico Quartarolo et al.   Journal of Chemical Theory and Computation

Intramolecular Hydrogen Bonding Plays a Crucial Role in the Photophysics and Photochemistry of the GFP Chromophore

(2011) Ganglong Cui et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Calculation of two-photon absorption strengths with the approximate coupled cluster singles and doubles model CC2 using the resolution-of-identity approximation

(2011) Daniel H. Friese et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Benchmarks of electronically excited states: Basis set effects on CASPT2 results

(2010) Mario R. Silva-Junior et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of TD-DFT methods and of various spin scaled CIS(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes

(2010) Lars Goerigk et al.   JOURNAL OF CHEMICAL PHYSICS

Excited state hydrogen transfer dynamics in substituted phenols and their complexes with ammonia: ππ∗-πσ∗ energy gap propensity and ortho-substitution effect

(2010) G. A. Pino et al.   JOURNAL OF CHEMICAL PHYSICS

Electric-Field-Assisted Electron Transfer in a Porphine−Quinone Complex: A Theoretical Study

(2010) Pekka J. Aittala et al.   Journal of Chemical Theory and Computation

Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies

(2010) Jonas Boström et al.   Journal of Chemical Theory and Computation

Dependence of Excited State Potential Energy Surfaces on the Spatial Overlap of the Kohn−Sham Orbitals and the Amount of Nonlocal Hartree−Fock Exchange in Time-Dependent Density Functional Theory

(2010) Jürgen Plötner et al.   Journal of Chemical Theory and Computation

The charge-transfer states in a stacked nucleobase dimer complex: A benchmark study

(2010) Adélia J. A. Aquino et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Basis set effects on coupled cluster benchmarks of electronically excited states: CC3, CCSDR(3) and CC2

(2010) Mario R. Silva-Junior et al.   MOLECULAR PHYSICS

Nature of the lowest excited states of neutral polyenyl radicals and polyene radical cations

(2009) Jan Hendrik Starcke et al.   JOURNAL OF CHEMICAL PHYSICS

Unrestricted algebraic diagrammatic construction scheme of second order for the calculation of excited states of medium-sized and large molecules

(2009) Jan Hendrik Starcke et al.   JOURNAL OF CHEMICAL PHYSICS

Low-lying absorption and emission spectra of pyrene, 1,6-dithiapyrene, and tetrathiafulvalene: A comparison between ab initio and time-dependent density functional methods

(2009) Ioannis S. K. Kerkines et al.   JOURNAL OF CHEMICAL PHYSICS

On the Potential Use of Squaraine Derivatives as Photosensitizers in Photodynamic Therapy: A TDDFT and RICC2 Survey

(2009) Angelo Domenico Quartarolo et al.   Journal of Chemical Theory and Computation

Quantum Chemical Benchmark Studies of the Electronic Properties of the Green Fluorescent Protein Chromophore. 1. Electronically Excited and Ionized States of the Anionic Chromophore in the Gas Phase

(2009) Evgeny Epifanovsky et al.   Journal of Chemical Theory and Computation

Excited-State Diproton Transfer in [2,2′-Bipyridyl]-3,3′-diol: the Mechanism Is Sequential, Not Concerted

(2009) Felix Plasser et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh)

(2008) Francesco Aquilante et al.   Journal of Chemical Theory and Computation

Theoretical investigation of anthracene-9,10-endoperoxide vertical singlet and triplet excitation spectra

(2008) Inés Corral et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Benchmarking the performance of spin-component scaled CC2 in ground and electronically excited states

(2008) Arnim Hellweg et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS