P y SCF is a Python-based general-purpose electronic structure platform that supports first-
principles simulations of molecules and solids as well as accelerates the development of …

The focus of this review is the presentation of the most important aspects of chemical
bonding in molecules of the main group atoms according to the current state of knowledge …

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 …

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 …

DIRAC is a freely distributed general-purpose program system for one-, two-, and four-
component relativistic molecular calculations at the level of Hartree–Fock, Kohn–Sham …

Segmented all‐electron relativistically contracted (SARC) basis sets are presented for the
elements 37Rb–54Xe, for use with the second‐order Douglas–Kroll–Hess approach and the …

Actinide-ligand bonds with high multiplicities remain poorly understood. Decades ago, an
effect known as 6p pushing from below (PFB) was proposed to enhance actinide covalency …

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 …

Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …