Dalton is a powerful general‐purpose program system for the study of molecular electronic
structure at the H artree–F ock, K ohn–S ham, multiconfigurational self‐consistent‐field, M …

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 …

With recent advances in electronic structure methods, first-principles calculations of
electronic response properties, such as linear and nonlinear polarizabilities, have become …

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 …

Specialized computational chemistry packages have permanently reshaped the landscape
of chemical and materials science by providing tools to support and guide experimental …

Since the advent of the first computers, chemists have been at the forefront of using
computers to understand and solve complex chemical problems. As the hardware and …

The electronic structure and low-lying electronic states of a CoIII (diiminato)(NPh) complex
have been studied using multiconfigurational wave function theory (CASSCF/CASPT2). The …

We propose Cholesky decomposition (CD) of the atomic two-electron integral matrix as a
robust and general technique for generating auxiliary basis sets for the density fitting …

This review describes the first-principles calculation of chiroptical properties such as optical
rotation, electronic and vibrational circular dichroism, and Raman optical activity. Recent …

The authors propose a new algorithm,“local K”(LK), for fast evaluation of the exchange Fock
matrix in case the Cholesky decomposition of the electron repulsion integrals is used. The …