338 Database entries

Ratings:    15  votes


PC GAMESS/Firefly extends functionality of the GAMESS(US).

Ratings:    57  votes


An ab initio, DFT and semiempirical SCF-MO package

Ratings:    14  votes


NWChem is a computational chemistry package that is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters.

Ratings:    24  votes


(Spanish Initiative for Electronic Simulations with Thousands of Atoms)

Ratings:    13  votes


OpenMX (Open source package for Material eXplorer) is a software package for nano-scale material simulations based on density functional theories (DFT), norm-conserving pseudopotentials, and pseudo-atomic localized basis functions.

Ratings:    6  votes


BigDFT is a DFT massively parallel electronic structure code using a wavelet basis set.

Ratings:    19  votes


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).

Ratings:    17  votes


The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package.

Ratings:    7  votes


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 basis.

Ratings:    7  votes


The aim of the DFTB+ (DFTB Plus) project is to create a highly modularised, but nevertheless fast and efficient stand alone Density Functional based Tight Binding (DFTB) implementation.

Ratings:    4  votes


FLEUR is a feature-full, freely available FLAPW (full potential linearized augmented planewave) code, based on density-functional theory.

Ratings:    2  votes


Dalton is a powerful molecular electronic structure program, with an extensive functional for the calculation of molecular properties at the HF, DFT, MCSCF, and CC levels of theory.

Ratings:    3  votes


A software package for density functional theory (DFT) calculations.

Ratings:    2  votes


The DIRAC program computes molecular properties using relativistic quantum chemical methods.

Ratings:    3  votes


FHI98md is an efficient code to perform density functional theory total-energy calculations for materials ranging from insulators to transition metals.

Ratings:    3  votes


The GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method. It uses real-space uniform grids and multigrid methods.

Ratings:    2  votes


Ergo (also called ErgoSCF) is an open source code for large scale Hartree-Fock and (HF) and Kohn-Sham density functional theory (KS-DFT) calculations, using linear scaling algorithms.

Ratings:    4  votes


CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and classical pair and many-body potentials.

Ratings:    5  votes


The CPMD code is a parallelized plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.

Ratings:    3  votes


PyQuante is an open-source suite of programs for developing quantum chemistry methods.