The Chronus quantum software package
Abstract The Chronus Quantum (ChronusQ) software package is an open source (under the
GNU General Public License v2) software infrastructure which targets the solution of …
GNU General Public License v2) software infrastructure which targets the solution of …
Relativistic coupled‐cluster and equation‐of‐motion coupled‐cluster methods
The development of relativistic coupled‐cluster (CC) and equation‐of‐motion coupled‐
cluster (EOM‐CC) methods is reviewed. An emphasis is placed on recent efforts to improve …
cluster (EOM‐CC) methods is reviewed. An emphasis is placed on recent efforts to improve …
Coupled-cluster techniques for computational chemistry: The CFOUR program package
An up-to-date overview of the CFOUR program system is given. After providing a brief
outline of the evolution of the program since its inception in 1989, a comprehensive …
outline of the evolution of the program since its inception in 1989, a comprehensive …
[HTML][HTML] Essentials of relativistic quantum chemistry
W Liu - The Journal of chemical physics, 2020 - pubs.aip.org
Relativistic quantum chemistry has evolved into a fertile and large field and is now becoming
an integrated part of mainstream chemistry. Yet, given the much-involved physics and …
an integrated part of mainstream chemistry. Yet, given the much-involved physics and …
Atomic mean-field approach within exact two-component theory based on the Dirac–Coulomb–Breit Hamiltonian
An extension of the exact two-component theory with atomic mean-field integrals (the
X2CAMF scheme) to the treatment of the Breit term together with efficient implementation …
X2CAMF scheme) to the treatment of the Breit term together with efficient implementation …
Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple
Based on self-consistent field (SCF) atomic mean-field (amf) quantities, we present two
simple yet computationally efficient and numerically accurate matrix-algebraic approaches …
simple yet computationally efficient and numerically accurate matrix-algebraic approaches …
NMR Indirect Spin–Spin Coupling Constants in a Modern Quasi-Relativistic Density Functional Framework
YJ Franzke, F Mack, F Weigend - Journal of Chemical Theory and …, 2021 - ACS Publications
A quasi-relativistic implementation of NMR indirect spin–spin coupling constants is
presented. The exact two-component (X2C) Hamiltonian and its diagonal local …
presented. The exact two-component (X2C) Hamiltonian and its diagonal local …
Improving One-Electron Exact-Two-Component Relativistic Methods with the Dirac–Coulomb–Breit-Parameterized Effective Spin–Orbit Coupling
In photochemical processes, spin–orbit coupling plays a crucial role in determining the
outcome of the reaction. However, the exact treatment of the Dirac–Coulomb–Breit two …
outcome of the reaction. However, the exact treatment of the Dirac–Coulomb–Breit two …
Relativistic EOM-CCSD for Core-Excited and Core-Ionized State Energies Based on the Four-Component Dirac–Coulomb (− Gaunt) Hamiltonian
We report an implementation of the core–valence separation approach to the four-
component relativistic Hamiltonian-based equation-of-motion coupled-cluster with singles …
component relativistic Hamiltonian-based equation-of-motion coupled-cluster with singles …
Spectroscopy on the electron-electric-dipole-moment–sensitive states of
An excellent candidate molecule for the measurement of the electron's electric dipole
moment (eEDM) is thorium monofluoride (ThF+) because the eEDM–sensitive state, 3 Δ 1, is …
moment (eEDM) is thorium monofluoride (ThF+) because the eEDM–sensitive state, 3 Δ 1, is …