Benchmarking the completely renormalised equation-of-motion coupled-cluster approaches for vertical excitation energies

Photoelectron spectroscopy and theoretical studies of gaseous uranium hexachlorides in different oxidation states: UCl6q− (q = 0–2)

(2015) Jing Su et al.   JOURNAL OF CHEMICAL PHYSICS

Low valency in lanthanides: A theoretical study of NdF and LuF

(2014) George Schoendorff et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarking Coupled Cluster Methods on Valence Singlet Excited States

(2014) Dániel Kánnár et al.   Journal of Chemical Theory and Computation

Toward Enabling Large-Scale Open-Shell Equation-of-Motion Coupled Cluster Calculations: Triplet States of β-Carotene

(2014) Han-Shi Hu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Performance of the completely renormalized equation-of-motion coupled-cluster method in calculations of excited-state potential cuts of water

(2014) Jesse J. Lutz et al.   Computational and Theoretical Chemistry

A Joint Photoelectron Spectroscopy and Theoretical Study on the Electronic Structure of UCl5−and UCl5

(2013) Jing Su et al.   Chemistry-An Asian Journal

Probing the Electronic Structure and Chemical Bonding in Tricoordinate Uranyl Complexes UO2X3– (X = F, Cl, Br, I): Competition between Coulomb Repulsion and U–X Bonding

(2013) Jing Su et al.   INORGANIC CHEMISTRY

Theoretical Studies on the Photoelectron and Absorption Spectra of MnO4– and TcO4–

(2013) Jing Su et al.   INORGANIC CHEMISTRY

Reliable modeling of the electronic spectra of realistic uranium complexes

(2013) Paweł Tecmer et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Existence of the doubly excited state that mediates the photoionization of azulene

(2013) Piotr Piecuch et al.   JOURNAL OF CHEMICAL PHYSICS

Coupled cluster calculations on TiO2 nanoclusters

(2013) Enrico Berardo et al.   JOURNAL OF CHEMICAL PHYSICS

Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds

(2013) Wenjing Zhang et al.   Journal of Chemical Theory and Computation

Performance of the EOMIP-CCSD(2) Method for Determining the Structure and Properties of Doublet Radicals: A Benchmark Investigation

(2013) Achintya Kumar Dutta et al.   Journal of Chemical Theory and Computation

Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation Energies

(2013) Igor Schapiro et al.   Journal of Chemical Theory and Computation

The photoisomerization of 11-cis-retinal protonated schiff base in gas phase: Insight from spin-flip density functional theory

(2013) Panwang Zhou et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Electronic structure of the S1state in methylcobalamin: Insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations

(2013) Karina Kornobis et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Solvent Induced Shifts in the UV Spectrum of Amides

(2013) Nuwan De Silva et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Benchmarking for Perturbative Triple-Excitations in EE-EOM-CC Methods

(2013) Thomas J. Watson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Similarity transformed equation of motion coupled cluster theory revisited: a benchmark study of valence excited states

(2013) J. Sous et al.   MOLECULAR PHYSICS

Vibrationally Resolved Decay Width of Interatomic Coulombic Decay in HeNe

(2013) F. Trinter et al.   PHYSICAL REVIEW LETTERS

Progress in Time-Dependent Density-Functional Theory

(2012) M.E. Casida et al.   Annual Review of Physical Chemistry

Photoelectron spectroscopy and the electronic structure of the uranyl tetrachloride dianion: UO2Cl42−

(2012) Phuong Diem Dau et al.   JOURNAL OF CHEMICAL PHYSICS

Study of Ion Specific Interactions of Alkali Cations with Dicarboxylate Dianions

(2012) Garold Murdachaew et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Observation and investigation of the uranyl tetrafluoride dianion (UO2F42−) and its solvation complexes with water and acetonitrile

(2012) Phuong Diem Dau et al.   Chemical Science

Biorthogonal moment expansions in coupled-cluster theory: Review of key concepts and merging the renormalized and active-space coupled-cluster methods

(2011) Jun Shen et al.   CHEMICAL PHYSICS

Excited-State Studies of Polyacenes: A Comparative Picture Using EOMCCSD, CR-EOMCCSD(T), Range-Separated (LR/RT)-TDDFT, TD-PM3, and TD-ZINDO

(2011) K. Lopata et al.   Journal of Chemical Theory and Computation

Embedding vs Supermolecular Strategies in Evaluating the Hydrogen-Bonding-Induced Shifts of Excitation Energies

(2011) Georgios Fradelos et al.   Journal of Chemical Theory and Computation

Role of Many-Body Effects in Describing Low-Lying Excited States of π-Conjugated Chromophores: High-Level Equation-of-Motion Coupled-Cluster Studies of Fused Porphyrin Systems

(2011) K. Kowalski et al.   Journal of Chemical Theory and Computation

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Active-space completely-renormalized equation-of-motion coupled-cluster formalism: Excited-state studies of green fluorescent protein, free-base porphyrin, and oligoporphyrin dimer

(2010) Karol Kowalski et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Calculation of One- and Two-Photon Absorption Spectra of Thiolated Gold Nanoclusters using Time-Dependent Density Functional Theory

(2010) Paul N. Day et al.   Journal of Chemical Theory and Computation

EOMCC, MRPT, and TDDFT Studies of Charge Transfer Processes in Mixed-Valence Compounds: Application to the Spiro Molecule†

(2010) Kurt R. Glaesemann et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Active-space coupled-cluster methods

(2010) Piotr Piecuch   MOLECULAR PHYSICS

Comparison of the completely renormalized equation-of-motion coupled-cluster and Quantum Monte Carlo results for the low-lying electronic states of methylene

(2010) Jeffrey R. Gour et al.   MOLECULAR PHYSICS

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

Excitons in potassium bromide: A study using embedded time-dependent density functional theory and equation-of-motion coupled cluster methods

(2009) N. Govind et al.   CHEMICAL PHYSICS LETTERS

Left-eigenstate completely renormalized equation-of-motion coupled-cluster methods: Review of key concepts, extension to excited states of open-shell systems, and comparison with electron-attached and ionized approaches

(2009) Piotr Piecuch et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Nested variant of the method of moments of coupled cluster equations for vertical excitation energies and excited-state potential energy surfaces

(2009) Karol Kowalski   JOURNAL OF CHEMICAL PHYSICS

An exploration of electronic structure and nuclear dynamics in tropolone: II. The Ã B12 (π∗π) excited state

(2009) Lori A. Burns et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarks for Electronically Excited States: A Comparison of Noniterative and Iterative Triples Corrections in Linear Response Coupled Cluster Methods: CCSDR(3) versus CC3

(2009) Stephan P. A. Sauer et al.   Journal of Chemical Theory and Computation

“Mindless” DFT Benchmarking

(2009) Martin Korth et al.   Journal of Chemical Theory and Computation

Large-scale parallel calculations with combined coupled cluster and molecular mechanics formalism: Excitation energies of zinc–porphyrin in aqueous solution

(2008) Peng-Dong Fan et al.   CHEMICAL PHYSICS LETTERS

Two-dimensional (2+n) resonance enhanced multiphoton ionization of HCl: Photorupture channels via the FΔ21 Rydberg state and ab initio spectra

(2008) Ágúst Kvaran et al.   JOURNAL OF CHEMICAL PHYSICS

A generalization of the state-specific complete-active-space coupled-cluster method for calculating electronic excited states

(2008) Dmitry I. Lyakh et al.   JOURNAL OF CHEMICAL PHYSICS

A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions

(2008) Prashant U. Manohar et al.   JOURNAL OF CHEMICAL PHYSICS

Coupled-cluster dynamic polarizabilities including triple excitations

(2008) Jeff R. Hammond et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

(2008) Mario R. Silva-Junior et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Absorption Spectrum of OH Radical in Water

(2008) Daniel M. Chipman   JOURNAL OF PHYSICAL CHEMISTRY A

Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics†

(2008) Amir Karton et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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