PSI4 is a free and open-source ab initio electronic structure program providing
implementations of Hartree–Fock, density functional theory, many-body perturbation theory …

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 …

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 …

Psi4 is an ab initio electronic structure program providing methods such as Hartree–Fock,
density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 …

This article outlines some basic concepts of relativistic quantum chemistry and recent
developments of relativistic methods for the calculation of the molecular properties that …

Relativistic Hamiltonians for Chemistry: A Primer Page 1 HAL Id: hal-00662643 https://hal.science/hal-00662643
Submitted on 20 Jul 2020 HAL is a multi-disciplinary open access archive for the deposit and …

This perspective article discusses some broadly-known and some less broadly-known
consequences of Einstein's special relativity in quantum chemistry, and provides a brief …

Recent advances in gas-phase structure determination afford outstanding agreement
between the CCSD (T)/cc-pCVTZ-corrected semi-experimental (re SE) equilibrium structures …

Core-level spectra of 1s electrons of elements heavier than Ne show significant relativistic
effects. We combine advances in orbital-optimized density functional theory (OO-DFT) with …

A thorough study of the performance of delta-coupled-cluster (ΔCC) methods for calculations
of core-ionization energies for elements of the first long row of the periodic table is reported …