Excited state coupled cluster methods

Scaled opposite-spin CC2 for ground and excited states with fourth order scaling computational costs

(2011) Nina O. C. Winter et al.   JOURNAL OF CHEMICAL PHYSICS

The polarizable embedding coupled cluster method

(2011) Kristian Sneskov et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarking the Approximate Second-Order Coupled-Cluster Method on Biochromophores

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

Non-Condon Effects in the One- and Two-Photon Absorption Spectra of the Green Fluorescent Protein

(2011) Eugene Kamarchik et al.   Journal of Physical Chemistry Letters

Scrutinizing the effects of polarization in QM/MM excited state calculations

(2011) Kristian Sneskov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Second-order variational coupled-cluster linear-response method: A Hermitian time-dependent theory

(2011) Daniel Kats et al.   PHYSICAL REVIEW A

Calculation of properties with the coupled-cluster method

(2010) Hendrik J. Monkhorst   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Coupled-cluster theories for the polarizable continuum model. II. Analytical gradients for excited states of molecular solutes by the equation of motion coupled-cluster method

(2010) R. Cammi   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Local CC2 response method for triplet states based on Laplace transform: Excitation energies and first-order properties

(2010) Katrin Freundorfer et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach

(2010) Marco Caricato et al.   JOURNAL OF CHEMICAL PHYSICS

Approximate Inclusion of Triple Excitations in Combined Coupled Cluster/Molecular Mechanics: Calculations of Electronic Excitation Energies in Solution for Acrolein, Water, Formamide, andN-Methylacetamide

(2010) Kristian Sneskov et al.   Journal of Chemical Theory and Computation

Excited States in Solution through Polarizable Embedding

(2010) Jógvan Magnus Olsen et al.   Journal of Chemical Theory and Computation

Oscillator Strengths in ONIOM Excited State Calculations

(2010) Marco Caricato et al.   Journal of Chemical Theory and Computation

Solvation of the Excited States of Chromophores in Polarizable Environment: Orbital Relaxation versus Polarization†

(2010) Lyudmila V. Slipchenko   JOURNAL OF PHYSICAL CHEMISTRY A

Solvent Effects on the Electronic Transitions ofp-Nitroaniline: A QM/EFP Study

(2010) Dmytro Kosenkov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Application of high level wavefunction methods in quantum mechanics/molecular mechanics hybrid schemes

(2010) Ricardo A. Mata   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A multistate local coupled cluster CC2 response method based on the Laplace transform

(2009) Danylo Kats et al.   JOURNAL OF CHEMICAL PHYSICS

A modified ansatz for explicitly correlated coupled-cluster wave functions that is suitable for response theory

(2009) Andreas Köhn   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

Benchmarking Second Order Methods for the Calculation of Vertical Electronic Excitation Energies: Valence and Rydberg States in Polycyclic Aromatic Hydrocarbons†

(2009) Heidi H. Falden et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space

(2008) Anna I. Krylov   Annual Review of Physical Chemistry

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

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

Implementation of transition moments between excited states in the approximate coupled-cluster singles and doubles model

(2008) Mathias Pabst 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

On the Electronically Excited States of Uracil

(2008) Evgeny Epifanovsky et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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