Resources software - Chemistry

Amsterdam Density Functional: DFT calculations

A DFT massively parallel electronic structure code (GPL license) using a wavelet basis set.

Atomistic and molecular simulations of solid state, liquid, molecular and biological systems

Solid state chemistry and physics

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

Calculates DSSP (dictionary of protein secondary structure) entries from PDB entries

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

GROningen Machine for Chemical Simulations - Molecular Dynamics on Parallel Computers

 A library based on SiestaXC

Quantum Chemistry Program

Quantum Chemistry Package. Ab-initio molecular electronic stucture with full electron-correlation

Scalable molecular dynamics for biomolecular modeling

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 workstation clusters.

Ab initio quantum chemistry program package

PERTURBO is an open source software to compute from first principles the scattering processes between charge carriers (electrons and holes) and phonons, defects, and photons in solid state materials, including metals, semiconductors, oxides, and insulators.

Explorations and analyses of potential energy surfaces with the ADFpackage

QE is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale based on density-functional theory, plane waves, and pseudopotentials.

Vienna Ab initio Simulation Package: atomic scale materials modelling

WannierTools is a software for investigation of novel topological materials.