# free chemist

of the hour:

Daniel Hießl

Best viewed with

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

###### An ab initio, DFT and semiempirical SCF-MO package

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

###### 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.

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

###### (Spanish Initiative for Electronic Simulations with Thousands of Atoms)

###### 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).

###### 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.

###### 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.

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

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

###### 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.

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

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

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

###### 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.

###### 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.

###### 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.

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

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

webmaster@freechemical.info