Abstract Molpro (available at http://www. molpro. net) is a general‐purpose quantum
chemical program. The original focus was on high‐accuracy wave function calculations for …

Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …

In this contribution to the special software-centered issue, the ORCA program package is
described. We start with a short historical perspective of how the project began and go on to …

Molpro is a general purpose quantum chemistry software package with a long development
history. It was originally focused on accurate wavefunction calculations for small molecules …

In previous publications, it was shown that an efficient local coupled cluster method with
single-and double excitations can be based on the concept of pair natural orbitals (PNOs)[F …

Modern quantum chemistry can make quantitative predictions on an immense array of
chemical systems. However, the interpretation of those predictions is often complicated by …

A series of auxiliary basis sets to fit Coulomb potentials for the elements H to Rn (except
lanthanides) is presented. For each element only one auxiliary basis set is needed to …

We present a machine learning (ML) method for predicting electronic structure correlation
energies using Hartree–Fock input. The total correlation energy is expressed in terms of …

Recently developed explicitly correlated local coupled‐cluster methods [PNO‐LCCSD (T)‐
F12] are reviewed. Extensive benchmarks for reaction energies and intermolecular …

A production level implementation of the closed-shell local quadratic configuration
interaction and coupled cluster methods with single and double excitations (QCISD and …