OpenScience / Software / Chemistry / Theoretical and Computational / Ab Initio Quantum Chemistry

NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional … Continue reading →

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft). Find Quantum-Espresso at: http://www.quantum-espresso.org

Zori is an open-source quantum monte carlo package for the electronic structure of atoms and molecules. Find Zori at: http://www.zori-code.com

The PSI3 suite of quantum chemical programs is designed for efficient, high-accuracy calculations of properties of small to medium-sized molecules. The package’s current capabilities include a variety of Hartree-Fock, coupled cluster, complete-active-space self-consistent-field, and multi-reference configuration interaction models. Find PSI3 … Continue reading →

ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave … Continue reading →

A General Scalable Density Functional Code Find DoD Planewave at: http://cst-www.nrl.navy.mil/people/singh/planewave/v3.0/

MOPAC is a general-purpose semi-empirical molecular orbital package for the study of chemical structures and reactions. Find MOPAC7 at: http://www.ccl.net/cca/software/LINUX/mopac7/index.shtml

The General Atomic and Molecular Electronic Structure System is a freely availible general ab initio quantum chemistry package. Free graphics programs are also availible for downloading. Find GAMESS at: http://www.msg.ameslab.gov/GAMESS/GAMESS.html

MPQC is the Massively Parallel Quantum Chemistry Program. It computes properties of atoms and molecules from first principles using the time independent Schrodinger equation. It runs on a wide range of architectures ranging from single many-core computers to massively parallel … Continue reading →