Free and open source software for computational chemistry education
After decades of waiting, computational chemistry for the masses is finally here. Our brief
review on free and open source software (FOSS) packages points out the existence of …
review on free and open source software (FOSS) packages points out the existence 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 …
BDF: A relativistic electronic structure program package
The BDF (Bei**g Density Functional) program package is in the first place a platform for
theoretical and methodological developments, standing out particularly in relativistic …
theoretical and methodological developments, standing out particularly in relativistic …
[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 …
[HTML][HTML] Current density functional framework for spin–orbit coupling
Relativistic two-component density functional calculations are carried out in a non-collinear
formalism to describe spin–orbit interactions, where the exchange–correlation functional is …
formalism to describe spin–orbit interactions, where the exchange–correlation functional is …
Novel computational chemistry infrastructure for simulating astatide in water: from basis sets to force fields using particle swarm optimization
Using the example of astatine, the heaviest naturally occurring halogen whose isotope At-
211 has promising medical applications, we propose a new infrastructure for large-scale …
211 has promising medical applications, we propose a new infrastructure for large-scale …
High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation
Quantum chemical calculations on atomistic systems have evolved into a standard approach
to studying molecular matter. These calculations often involve a significant amount of …
to studying molecular matter. These calculations often involve a significant amount of …
Polariton ring currents and circular dichroism of Mg-porphyrin in a chiral cavity
By placing Mg-porphyrin molecules in a chiral optical cavity, time reversal symmetry is
broken, and polariton ring currents can be generated with linearly polarized light, resulting in …
broken, and polariton ring currents can be generated with linearly polarized light, resulting in …
Quasi-Relativistic Calculation of EPR g Tensors with Derivatives of the Decoupling Transformation, Gauge-Including Atomic Orbitals, and Magnetic Balance
We present an exact two-component (X2C) ansatz for the EPR g tensor using gauge-
including atomic orbitals (GIAOs) and a magnetically balanced basis set expansion. In …
including atomic orbitals (GIAOs) and a magnetically balanced basis set expansion. In …
Real-time time-dependent nuclear− electronic orbital approach: dynamics beyond the Born–Oppenheimer approximation
The quantum mechanical treatment of both electrons and nuclei is crucial in nonadiabatic
dynamical processes such as proton-coupled electron transfer. The nuclear− electronic …
dynamical processes such as proton-coupled electron transfer. The nuclear− electronic …