Abstract CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and
widely used molecular simulation program. It has been developed over the last three …

Advances in theory and algorithms for electronic structure calculations must be incorporated
into program packages to enable them to become routinely used by the broader chemical …

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

A summary of the technical advances that are incorporated in the fourth major release of the
q-Chem quantum chemistry program is provided, covering approximately the last seven …

Multiwfn is a multifunctional program for wavefunction analysis. Its main functions are:(1)
Calculating and visualizing real space function, such as electrostatic potential and electron …

Gabedit is a freeware graphical user interface, offering preprocessing and postprocessing
adapted (to date) to nine computational chemistry software packages. It includes tools for …

There are now a wide variety of packages for electronic structure calculations, each of which
differs in the algorithms implemented and the output format. Many computational chemistry …

We introduce a software library incorporating our recent research into efficient simulation
algorithms for large spin systems. Liouville space simulations (including symmetry …

Geometry optimization, including searching for transition states, accounts for most of the
CPU time spent in quantum chemistry, computational surface science, and solid-state …

A long standing problem in structural bioinformatics is to determine the three-dimensional (3-
D) structure of a protein when only a sequence of amino acid residues is given. Many …