The configuration interaction (CI) method is a general procedure to compute approximate
solutions to the electronic Schrödinger equation. The wave function is written as a linear …

The choice of basis set in quantum chemical calculations can have a huge impact on the
quality of the results, especially for correlated ab initio methods. This article provides an …

In this Article we describe the OpenMolcas environment and invite the computational
chemistry community to collaborate. The open-source project already includes a large …

MRCC is a package of ab initio and density functional quantum chemistry programs for
accurate electronic structure calculations. The suite has efficient implementations of both low …

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 …

In this report, we summarize and describe the recent unique updates and additions to the
Molcas quantum chemistry program suite as contained in release version 8. These updates …

This is a companion to: Sparse maps—A systematic infrastructure for reduced-scaling
electronic structure methods. I. An efficient and simple linear scaling local MP2 method that …

“Traces the history of abolition from the 1600s to the 1860s... a valuable addition to our
understanding of the role of race and racism in America.”—Florida Courier Received …

One of the key challenges of quantum-chemical multi-configuration methods is the necessity
to manually select orbitals for the active space. This selection requires both expertise and …

Some of the new unique features of the MOLCAS quantum chemistry package version 7 are
presented in this report. In particular, the Cholesky decomposition method applied to some …