Coupled Cluster (cc) Method - Catalysis

Relevant Publications

Performant automatic differentiation of local coupled cluster theories: Response properties and ab initio molecular dynamics.

Issue Release: 2024

An Intruder-Free Fock Space Coupled-Cluster Study of the Potential Energy Curves of LiMg within the (2,0) Sector.

Issue Release: 2024

Chelate Complexes of 3d Transition Metal Ions─A Challenge for Electronic-Structure Methods?

Issue Release: 2024

Reference Energies for Valence Ionizations and Satellite Transitions.

Issue Release: 2024

Complete Active Space Iterative Coupled Cluster Theory.

Issue Release: 2024

Equation-of-motion regularized orbital-optimized second-order perturbation theory with the density-fitting approximation.

Issue Release: 2024

Tuning Two-Photon Absorption in Rhodopsin Chromophore via Backbone Modification: The Story Told by CC2 and TD-DFT.

Issue Release: 2024

A wealth of structures for the GeH radical cation: comparison of theory and experiment.

Issue Release: 2024

Quantum mechanical study of transition metal hydrides: Comparison of determined molecular properties with experimental data.

Issue Release: 2024

Sampling the reciprocal Coulomb potential in finite anisotropic cells.

Issue Release: 2024

Spin-flip equation-of-motion coupled cluster method with singles, doubles and (full) triples: computational implementation and some pilot applications.

Issue Release: 2024

Automated potential energy surface development and quasi-classical dynamics for the F- + SiH3I system.

Issue Release: 2024

Creating Benchmarks for Lithium Clusters and Using Them for Testing and Validation.

Issue Release: 2024

Vibronic Coupling Effects in the Photoelectron Spectrum of Ozone: A Coupled-Cluster Approach.

Issue Release: 2024

Two-Photon Absorption Strengths of Small Molecules: Reference CC3 Values and Benchmarks.

Issue Release: 2024

Extending the Perturbative Triples Correction in Coupled-Cluster Theory to Account for Inactive Orbitals.

Issue Release: 2024

Excited states from GW/BSE and Hartree-Fock theory: Effects of polarizability and transition type on accuracy of excited state energies.

Issue Release: 2024

Observation of Renner-Teller and predissociation coupled vibronic intensity borrowing in dissociative electron attachment to OCS.

Issue Release: 2024

Reasons Why Most Single-Reference Coupled Cluster Methods Fail to Provide the Correct Adiabatic Potentials of a Diatomic Carbon Molecule: UCCSDecCCSD Potential Study.

Issue Release: 2024

RT-EOM-CCSD Calculations of Inner and Outer Valence Ionization Energies and Spectral Functions.

Issue Release: 2024

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