Amesp: Atomic and molecular electronic structure program

Abstract

The atomic and molecular electronic structure program (Amesp) is a general-purpose electronic structure program designed for the study of molecular electronic structures. It incorporates a series of modern electronic structure methods, including Hartree–Fock, density functional theory, Multiconfigurational self-consistent field, Møller–Plesset, configuration-interaction, coupled-cluster, semiempirical methods, and molecular force fields. Amesp strives to offer an efficient and user-friendly tool specifically designed for computing for molecules ranging from small to complex biomolecules. In this paper, we highlight the features of Amesp and offer an overview.