This is my collection of links of software and tools for Electronic Structure simulations and computational sciences.

I ve organized the links in few categories: 
  • Notes (see also)
  • Basis sets (including pseudo potentials, and  gaussian coefficient/exponent values for no standard a basis sets )
  • Forums
  • Personal Pages
  • Data bases (reference data, structure banks, etc)
  • Manuals and Software
I hope you find this useful as well,

Showing 362 items
Minnesota Basis sets Basis Sets 
The deMon Home Page A software package for density functional theory (DFT) calculations. Basis sets 
SAPT: Symmetry-Adapted Perturbation Theory Software 
NIST web book Databases 
ELF with TopMod Software 
Graduate course on open quantum systems Notes 
Raman Tutorial Notes 
CCL.NET Forum 
Gaussian INC page Manual 
Open Yale Courses Notes 
iOpenShell Forum 
Properties of Atoms and Molecules in Molecular Crystals Software 
SWizard SWizard is a user-friendly program (supported OS: MS Windows 2000, Windows XP) for postprocessing of spectral data. A spectrum is convoluted as a sum of Gaussian, Lorentzian, or pseudo-Voigt functions. Software 
Robert J Harrison wiki Personal page 
Optical Activity and Light Polarization Notes 
Force Fields Tools Notes 
Joaquin Barroso-Flores Blog Personal page 
Computational Chemistry Comparison and Benchmark DataBase Experimental and computational thermochemical data for a selected set of 788 gas-phase atoms and molecules. Tools for comparing experimental and computational ideal-gas thermochemical properties. Databases 
My Endnote Web Databases 
NBO Frequently Asked Questions Manual 
Symmetry Resources at Otterbein College Notes 
Problemario Transformaciones Quimicas Notes 
Molecular Modeling Basics Jan Jensen Blog Notes 
Encyclopedia of Computational Chemistry Journals 
Periodic Table Notes 
Thrular Group Theoretical and Computational Chemistry Personal page 
Computational Chemical Sciences Group Notes 
SNF 3.3.0 Vibrational Spectroscopy Package Software 
Firefly Software 
Engauge Digitizer This open source, digitizing software converts an image file showing a graph or map, into numbers. The image file can come from a scanner, digital camera or screenshot. The numbers can be read on the screen, and written or copied to a spreadsheet. Software 
MADNESS MADNESS provides a high-level environment for the solution of integral and differential equations. Software 
Libraries University of Tennessee Libraries 
Annia Galano´s Web Site Personal page 
Annik Vivier Jégoux Web page Personal page 
Basis Set Exchange EMSL project at PNL Basis sets 
PDF editor Software 
Atomic Reference Data for Electronic Structure Calculations Contains total energies and orbital eigenvalues for the atoms hydrogen through uranium, as computed in several standard variants of density-functional theory. Databases 
Visualizing Molecules with gOpenMol Notes 
ORTEP-3 for Windows Software 
Covalent radii and vdW radii link (from CCDC) for covalent radii and vdW radii Databases 
ECP Stuttgart ECPs (Energy-Consistent Pseudopotentials) der Stuttgart/Köln-Gruppe Basis Sets 
PetaChem ab initio GPU software Software 
Being a Good Referee Notes 
The EMSL Ab Initio Methods Benchmark Report The EMSL Ab Initio Methods Benchmark Report: A Measure of Hardware and Software Performance in the Area of Electronic Structure Methods Notes 
The ab-initio benchmark he blog is where we will keep you informed of what we are working on here at the ab-initio benchmark lab. We'll post news, discussion, and small benchmarks here. Be sure to subscribe to our RSS feed to stay updated. Notes 
Notebook Computational Chemistry more links Notes Using the Output File from a Gaussian Frequency Calculation to Compute Ideal-gas Thermodynamic Functions Software 
PAMoC PAMoC, an acronym for Properties of Atoms and Molecules in Molecular Crystals, is a complete system of programs for the analysis of any given experimental or theoretical electron charge density distribution Software 
GNU GDB Debugger GNU GDB Debugger Command Cheat Sheet Notes 
Adresses constructeurs et formations PIR Documents pédagogiques Notes 
Graduate course on open quantum systems Notes 
TURBOMOLE USER'S MANUAL Program Package for ab initio Electronic Structure Calculations Software 
Raman Tutorial NRS RRS SERS Notes 
Prof Spanget-Larsen  home page Personal site 
VIM Cheatsheet Notes 
MSINDO Semiempirical SCF MO program for systems with first-, second-, third-, and fourth-row elements Software 
The Vim commands cheat sheet - 1.2   The list of Vim commands Software 
The Vim commands cheat sheet - 1.2 Notes 
Debugging Fortran programs with gdb Notes 
Fortran Wikibooks Fortran From Wikibooks, the open-content textbooks collection Notes 
Zotero Zotero is a free, easy-to-use Firefox extension to help you collect, manage, cite, and share your research sources. It lives right where you do your work—in the web browser itself. Software 
ACD/ChemSketch Freeware ACD/Labs’ chemical structure drawing and nomenclature tools Software 
Professor William A. Lester, Jr. Home Page Personal Page 
Alán Aspuru-Guzik Personal Homepage 
AAAS finder  
Psi-k The principal object of Psi-k is to support European research and researchers in materials through coordination of collaboration and dissemination of information on ab initio computational modeling among the European research community, Forum 
PDFTools Software 
IDEA IDEA is a virtual laboratory of theoretical and computational chemistry based at the Scuola Normale Superiore of Pisa and led by Professor Vincenzo Barone. Personal page 
EurekAlert! EurekAlert! is an online, global news service operated by AAAS, the science society. Search Engine 
Conquest web site Conquest is a linear scaling, or O(N), DFT electronic structure code Software 
Prof. Dr. Eberhard Engel notes in DFT and relativistic effects Personal Page 
Handbook of Basic Atomic Spectroscopic Data Databases 
Computational Science and Engineering Online  Computational Science and Engineering Online (CSE-Online) is to provide an extendable, integrated Grid enabled cyber-environment for research, collaboration, and education in computational science and engineering. Software 
V. Barone Site N07 basis set and other resources Basis Sets 
Jochen Autschbach's WWW site at SUNY Buffalo Personal Page 
Home Page of Dr Fabrizio Santoro Personal pages 
John Burkardt Burkardt profesional page, codes algorithms, discussion papers Personal page 
G03 Software 
Media-conver Converts multiple formats online Software 
TubeGen 3.3 Generates nanotubes Software 
ELK An all-electron full-potential linearised augmented-plane wave (FP-LAPW) code Software 
Nick Vence Personal Page 
PARSEC PARSEC is a computer code that solves the Kohn-Sham equations by expressing electron wave-functions directly in real space Software 
3DNA 3DNA is a versatile package for the analysis, rebuilding, and visualization of three-dimensional nucleic acid structures, based on a standard reference frame Databases 
QWalk QWalk is a program developed to perform quantum Monte Carlo calculations of electronic structure in molecules and solids. Software 
ACES III ACES III: Coupled Cluster Methods for parallel computers. Software 
BigDFT BigDFT is a DFT massively parallel electronic structure code using a wavelet basis set. Software 
ONETEP ONETEP (Order-N Electronic Total Energy Package) is a linear-scaling code for quantum-mechanical calculations based on density-functional theory. Software 
Opium  Opium - pseudopotential generation project Basis Sets 
FreeOn FreeON is an experimental, open source (GPL) suite of programs for linear scaling quantum chemistry, formerly known as MondoSCF. Software 
Jeff Hammond Jeff's wiki in ALCF Personal page 
Dielectric Values  Dielectric Constant (k) is a number relating the ability of a material to carry alternating current to the ability of vacuum to carry alternating current. Databases 
CardPunch Punch card generator Software 
SVN Tutorial fo Unix SVN Tutorial fo Unix Software 
Density functional repository Density functional repository Software 
LibXC Libxc is the ETSF library of exchange-correlation functionals. The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals that can be used by all the ETSF codes and also other codes. Software 
Principles of Semiconductor Devices Principles of Semiconductor Devices Notes 
Correlation Consistent Basis Sets some of the basis sets developed within the Peterson's group for transition Metals Sc→Zn Basis Sets 
GCC MANUAL Software 
Green-Density Functional Tight-Binding (gDFTB) Software 
The Smeagol Project Smeagol has been designed to calculate transport properties of atomic scale devices. Software 
EIGEN en is a C++ template library for linear algebra: matrices, vectors, numerical solvers, and related algorithms. Software 
Yambo Yambo is a FORTRAN/C code for Many-Body calculations in solid state and molecular physics. Software 
Physical Constants Prof. Compton /UT Notes 
Biblioteca Libreria UAM Libraries 
QuantumCube solutions for quantum chemistry Software 
Argonne Toastmasters Argonne Toastmasters is a local chapter of Toastmasters International, chartered in 1968 as Club #128 in District 30 Personal page 
Benali HOWTO Anouar Benali 's page with tips and documented experience with BGP and QMCPACK Notes 
Selected Lecture Topics Notes 
Revista Contacto Notes 
Global Arrays API Manual 
Massively Parallel Quantum Chemistry Program MPQC is the Massively Parallel Quantum Chemistry Program. It computes properties of atoms and molecules from first principles using the time independent Schrödinger equation. It runs on a wide range of architectures ranging from individual workstations to symmetric multiprocessors to massively parallel computers. Its design is object oriented, using the C++ programming language. Software 
Intrepid Status Software 
HTA++ A Hierarchically Tiled Array or HTA is an array that is subdivided into tiles. Software 
PSICODE The PSI3 project aims to deliver a robust and efficient package of electronic structure programs for high-accuracy computations of small molecules. Software 
FHI-aims Full-Potential, All-Electron Electronic Structure Theory with Numeric Atom-Centered Basis Functions Software 
ERKALE ERKALE is a quantum chemistry program used to solve the electronic structure of atoms, molecules and molecular clusters. It is developed at the University of Helsinki. Software 
Revista Contactos Personal Page 
Biblioteca Digital ILCE Personal Page 
Ronald K. Castellano Personal site 
Nick Romero Mac experience Personal Page 
Newton-X A package for Newtonian dynamics close to the crossing seam Software 
Chemical Forums Notes 
CASTEP plane-wave density functional code Software 
Burkatzki Pseudopotentials Basis sets and pseudopotentials for Quantum Montecarlos Basis sets 
Desmond, D. E. Shaw Research Desmond, a high-performance MD code we designed for use on conventional commodity clusters Software 
Hyper Physics Georgia State University This site was honored because of its comprehensive coverage of most of physics, the creative use of multimedia and linking, and the impact it has had on students worldwide. Online tutorials cover a wide range of physics topics, including modern physics and astronomy. Material is organized through extensive concept maps." Notes Chemical Reactives, specs, and prices Databases 
Crystal basis set Basis set functions for the Crystal code Basis sets 
Kruununhaka Kruununhaka basis set tool kit Basis sets 
CCPForge CCPForge is a collaborative software development environment tool for the Collaborative Computational Projects. MD Software 
GULP GULP is a program for performing a variety of types of simulation on materials using boundary conditions Software 
MOL_DY Moldy is a general-purpose molecular dynamics simulation program. It is sufficiently flexible that it ought to be useful for a wide range of simulation calculations of atomic, ionic and molecular systems. Software 
GMTKN GMTKN24 and GMTKN30 - Databases for general main group thermochemistry, kinetics, and non-covalent interactions Databases 
hpcinchemistrytutorial Examples and other content for a tutorial on high-performance computing in chemistry Software 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. Software 
GAMESSPLUS Homepage SMx solvation model implemented in GAMESS Software 
Molekel Molecule visualizer MAC,LINUX Software 
BADER CHARGE ANALYSIS fast algorithm for doing Bader's analysis on a charge density grid. Software 
HOPV: Hybridized Orbital Preview program which traces wave functions and plots the dots in 3D space Software 
Dalton Dalton quantum chemistry program Software 
ASAP ASAP is a calculator for doing large-scale classical molecular dynamics within the Campos Atomic Simulation Environment (ASE). Software 
clang The goal of the Clang project is to create a new C, C++, Objective C and Objective C++ front-end for the LLVM compiler. Software 
Dmytro Kosenkov Dmytro Kosenkov Personal page 
CPMD The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics. Software 
Dispersion-Corrected Atom-Centered Potentials dispersion-corrected atom-centered potentials (DCACPs) represents an alternative approach to include London dispersion forces within the framework of KS-DFT Basis set 
Personal Homepage of Matthias Krack Goedecker-Teter-Hutter (GTH) pseudopotentials Basis sets 
TB-LMTO Tutorials for ELF, Planewaves, Density visualization Notes is a loosely integrated collection of tools, many of which provide pre- and post-processing capability for the LAMMPS molecular dynamics, ChemCell cell modeling, and SPPARKS kinetic Monte Carlo packages. Software 
GROMACS GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. Software 
LAMMPS LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. Software 
Pyevolve Pyevolve was developed to be a complete genetic algorithm framework written in pure python. Software 
Phonopy Phonopy is an open source phonon analyzer. Software 
Chris O Brien webpage Personal page 
Marcel Swart webpage Personal page 
VT Sigma Profile Databases Thermodynamic methods based on conductor-like screening models (COSMO) originated from the use of solvation thermodynamics and computational quantum mechanics. Databases 
Materials Project A Materials Genome Approach Databases 
CatApp CatApp is a web application for looking up calculated reaction and activation energies for elementary coupling reactions occurring on metal surfaces. Databases 
Prof. Jens Spanget-Larsen  Physical organic chemistry, Computational Chemistry, Optical and vibrational properties Personal Page 
Prof David Sherrill - Notes Quantum Chemistry Notes Notes 
The exciting Code exciting is a full-potential all-electron density-functional-theory (DFT) package based on the linearized augmented plane-wave (LAPW) method. Software 
EXC code EXC is an exciton code working in reciprocal space, frequency domain, and using plane waves basis. Its purpose is to calculate, ab initio, the dielectric and optical properties, like absorption, reflectivity, refraction index, electron and X-ray energy loss, for a large variety of systems, ranging from bulk systems, surfaces, to clusters or atoms (using the supercell method), by solving the Bethe-Salpeter equation. Software 
Dielectric Properties DP is a Linear Response TDDFT code, in Frequency-Reciprocal and Frequency-Real space, on a Plane Waves basis set. Software 
TOSCA TOSCA is a package for computing optical spectra of solids in the IP-RPA approximation. Software 
TONTO Tonto is a program and library for quantum crystallography and quantum chemistry! Software 
PYQUANTE PyQuante (Sourceforge Project Page) is an open-source suite of programs for developing quantum chemistry methods. The program is written in the Python programming language, but has many “rate-determining” modules also written in C for speed. Software 
Atomic Global Minimum Locator This software searches the potential energy surface of small to medium size atomic systems for global minima using quantum ab initio techniques. It performs bond rotations and molecule translations and rotations on a Linux cluster with MPI. Software 
cclib cclib is an open source library, written in Python, for parsing and interpreting the results of computational chemistry packages. The current version, cclib 1.0.1, parses output files from ADF, GAMESS (US), GAMESS-UK, Gaussian, Jaguar, Molpro, ORCA and Firefly. See what's new in cclib 1.0.1. Software 
So Hirata Benchmarks Benchmarks for high level theories Databases Pseudopotentials Pseudopotentials Basis Sets 
CECAM PP List Pseudopotential list Basis sets 
Wannier90 This is the home of maximally-localised Wannier functions (MLWFs) and Wannier90, the computer program that calculates them. Software 
Muonium Database This site attempts to collate all relevant published kinetic data on the reactions of the muonium atom (Mu) with solutes in solution. Notes 
O. Anatole von Lilienfeld Anatole webpage Personal webpage 
Conquest web-site Linear scaling DFT code Software 
Open Material Explorer OpenMX web, linear-scaling DFT code Software 
ADPACK Pseudopotential generator (for OpenMX) Basis sets 
PLUMED PLUMED is an open source plugin for free energy calculations in molecular systems which works together with some of the most popular molecular dynamics engines. Software 
DFTB+ DFTB+ is a fast and efficient versatile quantum mechanical simulation package. Software 
CP2K CP2K is a program 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. Software 
DFTB website This site contains some information about the Density Functional based Tight Binding (DFTB) method. Database 
DFT codes and web sites Software 
DFT functional repository /FTP DFT functional repository and reference data Software  
BerkeleyGW The BerkeleyGW Package is a set of computer codes that calculates the quasiparticle properties and the optical responses of a large variety of materials from bulk periodic crystals to nanostructures such as slabs, wires and molecules. Software 
AM05 functional GGA DFT Functional, reproduces lattice constants with high quality similar to hybrid-GGA with a fraction of the cost/ Software 
Clean energy Hardvard Project Hardvard project based in grid computing, huge database of molecules candidates for efficient photo absorption Database 
FMO @ ALCF Argonne LCF site for FMO (Fractional Molecular Orbital), ab-initio strategy to compute 100k of atoms Software 
Richard F.W. Bader - McMaster-site Site in honor to R. Bader, also mirror of his original web site Personal page 
Qbox Qbox is a C++/MPI scalable parallel implementation of first-principles molecular dynamics (FPMD) based on the plane-wave, pseudopotential formalism. Qbox is designed for operation on large parallel computers. Software 
FPMD Pseudopotential Repository provides pseudopotentials in the (QSO) format Basis sets 
Lyna Yun Luo - Home page Lyna's web page Personal page 
Molcas Molcas is a quantum chemistry software developed by scientists to be used by scientists. Software 
GIPAW A solid state theory of Magnetic Resonance GIPAW (Gauge Including Projector Augmented Waves) is a DFT based method to calculate magnetic resonance properties, exploiting the full translational symmetry of crystals. The use of pseudopotentials and plane waves provides an excellent balance of speed and accuracy. software 
MultiWfn Multiwfn -- A Multifunctional Wavefunction Analyzer Software 
SPPARKS Kinetic Monte Carlo Simulator SPPARKS is a parallel Monte Carlo code for on-lattice and off-lattice models that includes algorithms for kinetic Monte Carlo (KMC), rejection kinetic Monte Carlo (rKMC), and Metropolis Monte Carlo (MMC). Software 
The Cambridge Cluster Database Cluster Database with metals, molecules and surfaces Databases 
pDynamo pDynamo is an open source program library that has been designed for the simulation of molecular systems using quantum chemical (QC), molecular mechanical (MM) and hybrid QC/MM potential energy functions. Software 
DeFT DFT Code Software 
FHI98md FHI98md is an efficient code to perform density functional theory total-energy calculations for materials ranging from insulators to transition metals. Software 
TURBOMOLE Basis set Basis sets 
POLYRATE Computer Program for the Calculation of Chemical Reaction Rates for Polyatomics Software 
Gabedit Gabedit is a graphical user interface to computational chemistry packages Software 
Gaussian-3 (G3) Theory Databases 
Gaussian-2 (G2) Theory Databases 
Gaussian-4 (G4) Theory Databases 
Zinc free database of commercially-available compounds for virtual screening Database 
BindingDB BindingDB is a public, web-accessible database of measured binding affinities, focusing chiefly on the interactions of protein considered to be drug-targets with small, drug-like molecules Databases 
Quantum Machine Software 
CFOUR CFOUR (Coupled-Cluster techniques for Computational Chemistry) is a program package for performing high-level quantum chemical calculations on atoms and molecules. Software 
Prof Mark Casida Web page Personal page 
G2 Database with GPAW and NWCHEM Databases 
PAMI IBM Software 
QMCPACK QMCPACK, framework for Quantum Monte Carlo simulations, implements advanced QMC algorithms. Software 
Siesta The Siesta Project Software 
Xavier Prat-Resina Website Personal page 
Crystallography Open Database Database 
Quantum Espresso PW code Software 
Casino Quantum Montecarlo Software 
TDRSP  TDRSP is a tool package solving the equation of motion of reduced single-electron density matrix in the framework of Hartree-Fock or density functional theory in time domain. Software 
AQUARIUS AQUARIUS (Advanced QUAntum moleculaR Iterative eqUation Solver) is a parallel quantum chemistry package built on the Cyclops Tensor Framework which provides high-performance structured tensor operations. Software 
PARSEC PARSEC is a computer code that solves the Kohn-Sham equations by expressing electron wave-functions directly in real space, without the use of explicit basis sets. Software 
ccwatcher  ccwatcher monitors the progress of computational chemistry calculations during their runtime. Software 
GAMGI General Atomistic Model Graphical Interfase Software 
TREMOLO-X Package used for the numerical simulation of interactions between atoms and molecules, the molecular dynamics. Software 
Balloon Balloon creates 3D atomic coordinates from molecular connectivity via distance geometry and confomer ensembles using a multi-objective genetic algorithm. Software 
Confab Confab is an open source conformation generator whose goal is the systematic coverage of conformational space. Software 
MOLFDIR The MOLFDIR code is a quantum chemistry code for molecular Fock-Dirac many-electron calculations and correlation calculations to account for electron correlation. It was developed at the university of Groningen. Software 
QMCPACK QMCPACK, framework for Quantum Monte Carlo simulations, implements advanced QMC algorithms. Software 
libMADxc  libMADxc is a collection of exchange-correlation (XC) functionals written in Fortran77 Software 
Qwalk QWalk is a program developed to perform high accuracy quantum Monte Carlo calculations of electronic structure in molecules and solids. Software 
Postg Postg is a program that implements the calculation of the dispersion energy and related quantities using the exchange-hole dipole moment model. Software 
Thinker The TINKER molecular modeling software is a complete and general package for molecular mechanics and dynamics, with some special features for biopolymers. Software 
Ascalaph Quantum Ascalaph Quantum provides interfaces to ab initio quantum mechanical packages NWChem, CP2K and PC GAMESS/Firefly. Software 
Pupil PUPIL,Program for User Package Interface and Linking, is a software environment,- the program,- to allow developers to quickly and efficiently link together multiple pieces of software,- the user packages,- that have been and are actively being developed by researchers. Software 
MSINDO Semiempirical SCF MO program for systems with first-, second-, third-, and fourth-row elements Software 
Quantum Expresso PWSCF Integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials. Software 
libAtoms+QUIP The libAtoms package is a software library written in Fortran 95+ for the purposes of carrying out molecular dynamics simulations. Software 
Prof. Neepa Maitra webpage Personal Page 
quippy is a Python interface to the libAtoms/QUIP molecular dynamics framework. Software 
Molpro basis set Basis Sets 
Mike Towler' page Personal page 
Kruununhaka Kruununhaka is a free software project, focusing on the generation of completeness-optimized Gaussian basis sets. Software 
Elemental Elemental is open-source software for distributed-memory dense linear algebra. Software 
MCCCS Towhee Towhee is a Monte Carlo molecular simulation code originally designed for the prediction of fluid phase equilibria using atom-based force fields and the Gibbs ensemble with particular attention paid to algorithms addressing molecule conformation sampling. Software 
mlpy mlpy is a Python module for Machine Learning built on top of NumPy/SciPy and the GNU Scientific Libraries. Software 
Open Babel Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It's an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas. Software 
CCWatcher ccwatcher monitors the progress of computational chemistry calculations during their runtime. It parses important output and plots SCF energies. ccwatcher is platform-independent thanks to Python and the Qt Toolkit. Software 
SGPU S_GPU is a software stack between the application and the GPU itself. Software 
LATTE LATTE (Los Alamos Transferable Tight-binding for Energetics) enables self-consistent tight-binding molecular dynamics simulations of materials with mixed covalent and ionic bonding on multi-core CPUs and many-core GPUs. Software 
MKL Advisor Software 
MPI for Python Software 
Ergo is the home of Ergo, a quantum chemistry program for large-scale self-consistent field calculations. Software 
Peterson Research Group Correlated Basis Set Collection of Kirk Peterson Group Basis set 
JDFTx JDFTx is a plane-wave density functional code designed for Joint Density Functional Theory (JDFT), a framework for ab initio calculations of electronic systems in contact with liquid environments. Software 
DFT++ The software can perform both plane wave pseudopotential and wavelet all-electron calculations within a unified framework. Software 
S/PHI/nX The object-oriented DFT program library S/PHI/nX Software 
EXC code EXC is an exciton code working in reciprocal space, frequency domain, and using plane waves basis. Its purpose is to calculate, ab initio, the dielectric and optical properties. Software 
Num2D MaxNum  A Numerical (Finite Differences) Hartree-Fock Program for Diatomic Molecules Software 
Music - Multipurpose Simulation Code Music is the name of our general purpose molecular simulation code. It has been designed from the ground-up as an object-oriented molecular simulation code, intended both for users and developers. Software 
Faunus Faunus is a C++ framework for Metropolis Monte Carlo simulations of molecular systems Software 
DL_MONTE DL_MONTE is a Monte Carlo simulation package developed by John Purton for CCP5 Software 
SPPARKS Kinetic Monte Carlo Simulator SPPARKS is a parallel Monte Carlo code for on-lattice and off-lattice models that includes algorithms for kinetic Monte Carlo (KMC) Software 
EON The EON software package contains a set of algorithms used primarily to model the evolution of atomic scale systems over long time scales. Software 
LISA LISA (Local Impurity Self-consistent Approximation) is a project aimed at developing software for solving strongly correlated electrons problems with DMFT and its extensions. Software 
ALPS The ALPS project (Algorithms and Libraries for Physics Simulations) is an open source effort aiming at providing high-end simulation codes for strongly correlated quantum mechanical systems as well as C++ libraries for simplifying the development of such code Software 
Goedecker-Teter-Hutter pseudopotentials library Basis sets 
The Stopping and Range of Ions in Matter SRIM is a collection of software packages which calculate many features of the transport of ions in matter. Databases 
TiledArray TiledArray is a scalable, block-sparse tensor library that is designed to aid in rapid composition of high-performance tensor expressions, appearing for example in many-body quantum mechanics. Software 
XCFun XCFun is a library of approximate exchange-correlation functionals, used in the Density Functional Theory description of electronic structure. Software 
PyPy PyPy is a fast, compliant alternative implementation of the Python language Software 
Julia Julia is a high-level, high-performance dynamic programming language for technical computing, with syntax that is familiar to users of other technical computing environments. Software 
AFLOWLIB AFLOWLIB.ORG: a distributed materials genome properties repository from high-throughput ab-initio calculation Databases 
Jeff Hammond wiki Personal Software 
Bagel BAGEL (Brilliantly Advanced General Electronic-structure Library) Software 
Pseudopotential Database Cornell Basis sets 
Rappe PSP database Basis sets 
DIRAC20 The DIRAC program computes molecular properties using relativistic quantum chemical methods. Software 
MolMod Quantum Chemistry Tools in python Software 
EMPIRE EMPIRE™ is a completely new semiempirical molecular orbital program designed to run in parallel on multi-core desktop computers and on massively parallel supercomputers. Software 
MondoSCF  MondoSCF is an experimental suite of programs for linear scaling quantum chemistry Software 
QC++ QC++ is a Linear Scaling Quantum Chemistry software based on the Divide and conquer method. Software 
Blitz++ Blitz++ is a (LGPLv3+) licensed meta-template library for array manipulation in C++ with a speed comparable to Fortran implementations, while preserving an object-oriented interface. Software 
TRAVIS TRAVIS is a free tool for analyzing and visualizing trajectories from all kinds of Molecular Dynamics or Monte Carlo simulations. Software 
Mulliken University codes List of codes Software 
PEtot PEtot stands for parallel total Energy (Etot). Software 
ESPreSO  ESPResSo is a highly versatile software package for performing and analyzing scientific Molecular Dynamics many-particle simulations of “coarse-grained” bead-spring models as they are used in soft-matter research in physics, chemistry and molecular biology.   ESPResSo is a highly versatile software package for performing and analyzing scientific Molecular Dynamics many-particle simulations of “coarse-grained” bead-spring models as they are used in soft-matter research in physics, chemistry and molecular biology.  Software 
ESPreSO++ ESPResSo++ is an extensible, flexible, fast and parallel simulation software for soft matter research Software 
ls1 Mardyn The molecular dynamics (MD) simulation program ls1 mardyn was optimized for massively parallel execution on supercomputing architectures. Software 
NWChem User Manual Manual 
JANPA JANPA is a freeware program package for performing Natural Population Analysis - a method for partial atomic charges calculation and Natural Atomic Orbital creatio (NBO) Software 
Priroda Electronic Structure code SCF, DFT, MP2, CCSD,etc Software 
StoBe2014 The software package StoBe (Stockholm-Berlin) is a numerical program package to evaluate and analyze the electronic structure as well as spectroscopic and other properties of molecules and atom clusters. Software 
MRCC MRCC is a suite of ab initio and density functional quantum chemistry programs for high-accuracy electronic structure calculations Software 
LAWA Library for Adaptive Wavelet Applications Software 
ELPA  Eigenvalue SoLvers for Petaflop-Applications (ELPA) Software 
AIMPACK  This is the official download page for the AIMPAC suite of software applications. Software 
AIMAll AIMAll is an easy to use, accurate, reliable and efficient quantum chemistry software package for performing comprehensive, quantitative and visual QTAIM analyses of molecular systems - starting from molecular wavefunction data. Software 
pele : Python Energy Landscape Explorer Tools for global optimization and energy landscape exploration. Software 
MolDS "Mol"ecular "D"ynamics simulation package with "S"emiempirical quantum chemistry Software  
The PubChemQC Project Chemical Space from PubChem computed with ab initio DFT,HF,TDDFT Databases 
Pubchem Public Chemical database Database 
SMASH Scalable Molecular Analysis Solver for High-performance computing systems (SMASH) Software 
Horton Horton is a development platform for electronic structure methods. Software 
OpenMM MM code opensource Software 
mbpol mbpol is a plugin publicly available on Github for the OpenMM toolkit for molecular simulations using the MB-pol, a many-body potential for water. Software 
Faccio Facio is a free GUI for computational chemistry software. It will be helpful to your study and research on theoretical chemistry. And is GUI for FMO calc. Software 
DL_POLY L_POLY is a general purpose classical molecular dynamics (MD) simulation software developed at Daresbury Laboratory Software 
libefp LIBEFP is a full implementation of the Effective Fragment Potential (EFP) method (see Kaliman et al., JCC, 2013). Software 
GEN1int template for the efficient development of different one- and two-electron integrals and their derivatives Software 
GaussSum GaussSum parses the output files of ADF, GAMESS, GAMESS-UK, Gaussian, Jaguar and PC GAMESS calculations to extract useful information. Software 
Calypso CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) is an efficient structure prediction method and its same-name computer software. Software 
Cinfony Cinfony presents a common API to several cheminformatics toolkits. Software 
Pyble Pybel provides convenience functions and classes that make it simpler to use the Open Babel libraries from Python Software 
Paratools  Code Issues 0 Pull Requests 0 Wiki Pulse Graphs HTTPS clone URL You can clone with HTTPS, SSH, or Subversion. ParaTools. Tools to explore potential energy surfaces. Software 
RMG DFT Real Space Multigrid based electronic structure code. Software 
Biblioteca INAH Notes 
Packmol Packing Optimization for Molecular Dynamics Simulations. Packmol creates an initial point for molecular dynamics simulations by packing molecules in defined regions of space. Software 
CCS Cluster database Wales database global minima of clusters Database 
Nemo5 souce Nemo5 souce Software 
Nemo-3d Official page Software 
ENDYNE Software for Dynamics of Electrons and Nuclei in Molecules Software 
QTIP Qauntum Theoretical Integral Package, Lightweight, Multithreaded Library for Computation of Quantum Theoretical Integrals. Software 
OpenAtom OpenAtom is a Car-Parrinello Ab-Initio Molecular Dynamics (CPAIMD) Software 
Potfit potfit is a free implementation of the force-matching algorithm to generate effective potentials from ab-initio reference data. Software 
Pymatgen Pymatgen (Python Materials Genomics) is a robust, open-source Python library for materials analysis. Software 
Kwant Kwant is a free (open source) Python package for numerical calculations on tight-binding models with a strong focus on quantum transport. Software 
ALAMODE ALAMODE stands for Anharmonic LAttice MODEl, which is designed for estimating harmonic and anharmonic properties of lattice vibrations (phonons) in solids. Software 
Comparing Solid State DFT Codes, Basis Sets and Potentials This web page offers all necessary information to determine the Δ-value between two solid state DFT codes within the PBE formalism. Databases 
Sandia DFT Codes Databases 
i-Pi i-PI is a Path Integral Molecular Dynamics (PIMD) wrapper code written in Python, Software 
Fiesta: a Gaussian-basis GW and Bethe-Salpeter code  The Fiesta code implements the GW and Bethe-Salpeter formalisms using Gaussian bases and resolution-of-the-identity techniques (RI-SVS density and RI-V Coulomb metric). Software This page lets you easily convert compound names, IUPAC names, SMILES codes and CAS numbers into chemical structures.  Software 
UPACK PROGRAM PACKAGE The program package UPACK (Utrecht Crystal Packer) can construct hypothetical crystal structures of low potential energy, using a molecular force field. It was originally designed to study a family of compounds, e.g. carbohydrates, with one and the same force field. Software 
SPARSKIT A basic tool-kit for sparse matrix computations Software 
ALGlib ALGLIB is a cross-platform numerical analysis and data processing library. Software 
Siremol Sire is a free, open source, multiscale molecular simulation framework, written to allow computational modelers to quickly prototype and develop new algorithms for molecular simulation and molecular design Software 
Crystal explorer manual Crystal explorer manual Software 
CHAMP CHAMP Cornell-Holland Ab-initio Materials Package Software 
Uquantchem The Uppsala Quantum Chemistry (uquantchem) package is a program designed to solve the non-relativistic Schrödinger equation for atoms and molecules using gaussian basis sets. Software 
Quantum Monte Carlo for Chemistry @ Toulouse This website is devoted to the scientific and software activities of the quantum Monte Carlo (QMC) group of Toulouse, France. Software 
LCPQ/quantum_package  Software 
EigenExa High Performance Eigen-Solver EigenE Software 
EMSL Arrows Evolution of Chemical and Materials Computation Software 
sTDA sTDA - A simplified Tamm-Dancoff density functional approach for electronic excitation spectra Software 
Quantum Mechanics and Machine Learning Datasets GDB9, GDB8, GDB12  
Molecular Design Blog The focus of this blog is molecular design which can be defined as control of the behavior of compounds and materials by manipulation of molecular properties. Sometimes vampires get staked and soucouyants get salted.  
AtomisticSimulations blog AtomisticSimulations blog David Bowler Blog 
Hellman Skillman Software 
Proteins and wavefunctions Blog Blog 
ASE ASE is an Atomistic Simulation Environment written in the Python programming language with the aim of setting up, stearing, and analyzing atomistic simulations. Software 
Chronus Chronus Quantum is an ab initio computational chemistry software package that focuses on explicitly time-dependent and unconventional post-SCF quantum mechanical methods. Software 
Orca input library Orca input library Notes 
ORCA The program ORCA is a modern electronic structure program package written by F. Neese, with contributions from U. Becker, D. Ganiouchine, S. Koßmann, T. Petrenko, C. Riplinger and F. Wennmohs. Software 
JANPA Free NBO analysis Software 
Denstoolkit Scalar analysis of density function Software 
ABC global optimization ABC global optimization of clusters Software 
Showing 362 items