List of quantum chemistry and solid-state physics software

Imagine a world where you could peer into molecules and materials, predicting their behavior with astonishing accuracy—all from your computer. This is the realm of quantum chemistry and solid-state physics software, powerful tools that bring the invisible laws of quantum mechanics to life. These complex programs are indispensable for scientific discovery, from designing new drugs to engineering next-generation materials, revealing secrets hidden within the atomic structure of matter. Quantum chemistry and solid-state physics software employs diverse quantum mechanical methods to simulate molecular and material properties. These sophisticated programs are often massive, integrating multiple computational techniques and optimized for high-performance computing. Researchers rely on a wide array of specialized software, both open-source and commercial, to tackle specific challenges in science and industry.

Source: Wikipedia

AI Summary

Imagine a world where you could peer into molecules and materials, predicting their behavior with astonishing accuracy—all from your computer. This is the realm of quantum chemistry and solid-state physics software, powerful tools that bring the invisible laws of quantum mechanics to life. These complex programs are indispensable for scientific discovery, from designing new drugs to engineering next-generation materials, revealing secrets hidden within the atomic structure of matter.

Unlocking the Quantum World

Atoms and molecules behave according to the rules of quantum mechanics — a strange and wonderful world of probabilities and wavefunctions. Understanding this world is crucial for nearly all modern science and technology. However, the mathematical equations that govern these tiny particles are incredibly complex, making it virtually impossible to solve them by hand for anything more than the simplest systems.

This is where powerful computer programs step in, acting as our computational microscopes and laboratories. They allow scientists to simulate the intricate dance of electrons and nuclei, predicting everything from how a drug binds to a protein to how a new material conducts electricity. These tools are the backbone of modern chemical and materials research.

The Schrödinger Equation: The Master Key

At the heart of quantum mechanics lies the Schrödinger equation. While its full form can be daunting, conceptually it describes the energy states of a quantum system. The goal of quantum chemistry software is to find approximate solutions to this equation, giving us insights into a system's properties.

This iconic equation, where H is the Hamiltonian operator representing the total energy, $\Psi$ is the wavefunction describing the quantum state, and E is the energy eigenvalue, is the theoretical bedrock for almost all methods used in these software packages.

H\Psi = E\Psi

Core Methods: Hartree-Fock

One of the oldest and most fundamental approaches is the Hartree-Fock (HF) method. It simplifies the problem by treating each electron as moving in an average field created by all other electrons, rather than accounting for their instantaneous, individual interactions. This provides a reasonable starting point for many systems, especially in organic chemistry.

Beyond Average: Post-Hartree-Fock Methods

To achieve higher accuracy, scientists employ 'post-Hartree-Fock' methods. These techniques go beyond the average-field approximation to explicitly account for electron correlation — the intricate ways electrons avoid each other. Methods like Møller-Plesset perturbation theory (MP) or Coupled Cluster (CC) can yield very precise results, but come with a significantly higher computational cost, limiting the size of molecules they can practically study.

Density Functional Theory (DFT): A Modern Workhorse

Perhaps the most widely used approach today is Density Functional Theory, or DFT. Instead of focusing on the complex many-electron wavefunction, DFT calculates properties based on the electron density — a simpler, three-dimensional quantity. This often strikes an excellent balance between accuracy and computational efficiency, making it suitable for a broader range of systems.

Speed for Scale: Semi-Empirical Approaches

For truly enormous systems, like biological macromolecules or complex polymers, even DFT can be too computationally demanding. In these cases, 'semi-empirical' methods offer a pragmatic compromise. They combine quantum mechanical principles with experimentally derived parameters to speed up calculations, allowing researchers to explore systems that would otherwise be out of reach, albeit with reduced accuracy.

From Molecules to Materials: Solid-State Physics

Many of these programs extend their capabilities from isolated molecules to extended, periodic systems, which is the domain of solid-state physics. This involves simulating crystal lattices, surfaces, and bulk materials. By understanding these periodic structures, scientists can predict properties like the band gap of a semiconductor or the magnetic properties of a metal, crucial for designing new electronic devices or catalysts.

The Language of Electrons: Basis Sets

To numerically solve the quantum equations, electrons are described using mathematical constructs called 'basis sets.' These sets are effectively collections of atomic orbitals that are combined to represent the electron's true behavior. Gaussian-type orbitals (GTOs) are common for molecules, while plane waves (PWs) are often preferred for highly periodic solid-state systems, each with its own advantages and trade-offs in terms of accuracy and computational cost.

The Software Ecosystem

The landscape of quantum chemistry and solid-state physics software is incredibly diverse. It features powerful commercial packages like Gaussian and VASP, often providing comprehensive solutions and dedicated support. Alongside these, a vibrant community of open-source projects, such as Quantum ESPRESSO and NWChem, offers flexible, customizable tools that foster collaboration and innovation.

The Engine Room: High-Performance Computing

These computationally intensive tasks demand serious horsepower. Modern quantum software is meticulously optimized to run on high-performance computing (HPC) clusters and supercomputers. They employ parallel computing techniques like Message Passing Interface (MPI) and OpenMP to distribute calculations across hundreds, or even thousands, of processing cores. Crucially, Graphics Processing Units (GPUs) are increasingly used to accelerate specific parts of the calculations, dramatically speeding up simulations.

Beyond Static Snapshots: Molecular Dynamics

Many advanced software packages don't just calculate static molecular structures or ground-state properties. They can simulate how atoms and molecules move over time through 'Molecular Dynamics' (MD). This allows researchers to virtually observe chemical reactions, phase transitions, or even protein folding — bridging the gap between quantum predictions and real-world dynamic processes.

Unveiling Interactions with Light: TDDFT

Understanding how materials interact with light is fundamental for applications like solar cells, LED lighting, or biosensors. Time-Dependent Density Functional Theory (TDDFT) extends the capabilities of DFT to describe how molecules and solids respond to external electromagnetic fields, predicting excited electronic states and optical properties. This enables scientists to simulate UV-Vis spectra and design materials with specific light-absorbing or emitting characteristics.

Making Sense of the Data: Post-Processing

The raw output from these complex simulations is often a deluge of numbers, far from human-readable. That's why specialized post-processing packages are indispensable. Tools like ezSpectra or Libwfa take this raw data and transform it into meaningful insights—generating visual representations of electron densities, molecular orbitals, or vibrational modes, and extracting critical spectroscopic parameters, allowing scientists to truly understand their findings.

Article

List of quantum chemistry and solid-state physics software

Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods. The programs include both open source and commercial software. Most of them are large, often containing several separate programs, and have been developed over many years.

Overview

List of quantum chemistry and solid-state physics software

The following tables illustrates some of the main capabilities of notable packages:

Numerical details

<table><thead><tr><th>Package</th><th>License†</th><th>Language</th><th>MPI</th><th>OpenMP</th><th>GPU</th><th>I/O libraries</th><th>Parallel I/O</th></tr></thead><tbody><tr><td>ABINIT</td><td>Free, GPL</td><td>Fortran</td><td>Yes</td><td>Yes</td><td>Yes, CUDA</td><td>Yes, HDF5, NetCDF</td><td>Yes, Fortran and HDF5</td></tr><tr><td>ACES</td><td>Free, GPL</td><td>Fortran, C++</td><td>Yes</td><td>No</td><td>Yes</td><td>Unknown</td><td>Unknown</td></tr><tr><td>ADF, Amsterdam Modeling Suite</td><td>Commercial</td><td>Fortran</td><td>Unknown</td><td>Unknown</td><td>Yes, CUDA</td><td>Yes, HDF5, custom</td><td>Unknown</td></tr><tr><td>AMPAC</td><td>Academic</td><td>Unknown</td><td>Unknown</td><td>Unknown</td><td>No</td><td>Unknown</td><td>Unknown</td></tr><tr><td>Atomistix ToolKit (QuantumATK)</td><td>Commercial</td><td>C++, Python</td><td>Yes</td><td>Yes</td><td>Yes, CUDA</td><td>Yes, HDF5, NetCDF</td><td>Yes, HDF5</td></tr><tr><td>BigDFT</td><td>Free, GPL</td><td>Fortran</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes, HDF5, NetCDF</td><td>Yes, HDF5, NetCDF</td></tr><tr><td>CADPAC</td><td>Academic</td><td>Fortran</td><td>Unknown</td><td>Unknown</td><td>No</td><td>Unknown</td><td>Unknown</td></tr><tr><td>CASINO (QMC)</td><td>Academic</td><td>Fortran 2003</td><td>Yes</td><td>Yes</td><td>Yes, OpenACC</td><td>No</td><td>No</td></tr><tr><td>CASTEP</td><td>Academic, commercial</td><td>Fortran 95, Fortran 2003</td><td>Yes</td><td>Yes</td><td>No</td><td>Unknown</td><td>Unknown</td></tr><tr><td>COLUMBUS</td><td>Free, LGPL</td><td>Fortran</td><td>Yes</td><td>No</td><td>No</td><td>No</td><td>No</td></tr><tr><td>CONQUEST</td><td>Free, MIT</td><td>Fortran 90</td><td>Yes</td><td>Yes</td><td>No</td><td>Unknown</td><td>Unknown</td></tr><tr><td>CP2K</td><td>Free, GPL</td><td>Fortran 95</td><td>Yes</td><td>Yes</td><td>Yes, CUDA and OpenCL</td><td>Unknown</td><td>Unknown</td></tr><tr><td>CPMD</td><td>Academic</td><td>Fortran</td><td>Yes</td><td>Yes</td><td>No</td><td>Unknown</td><td>Unknown</td></tr><tr><td>CRYSTAL</td><td>Academic (UK), Commercial (IT)</td><td>Fortran</td><td>Yes</td><td>Yes</td><td>No</td><td>Unknown</td><td>Unknown</td></tr><tr><td>Dalton</td><td>Free, LGPL</td><td>Fortran</td><td>Yes</td><td>Yes, LSDalton</td><td>No</td><td>Unknown</td><td>Unknown</td></tr><tr><td>DFTK</td><td>Free, MIT</td><td>Julia</td><td>Yes</td><td>Yes</td><td>Yes, CUDA, ROCm</td><td>Yes, HDF5</td><td>Unknown</td></tr><tr><td>DIRAC</td><td>Free, LGPL</td><td>Fortran 77, Fortran 90, C</td><td>Yes</td><td>No</td><td>No</td><td>Unknown</td><td>Unknown</td></tr><tr><td>DMol3</td><td>Commercial</td><td>Fortran 90</td><td>Yes</td><td>Unknown</td><td>No</td><td>Unknown</td><td>Unknown</td></tr><tr><td>FLEUR</td><td>Free, MIT</td><td>Fortran 95</td><td>Yes</td><td>Yes</td><td>Yes, OpenACC, CuBLAS</td><td>Yes, HDF5, custom</td><td>Yes, HDF5</td></tr><tr><td>FHI-aims</td><td>Academic, commercial</td><td>Fortran</td><td>Yes</td><td>Unknown</td><td>Yes</td><td>Unknown</td><td>Unknown</td></tr><tr><td>FreeON (formerly MondoSCF)</td><td>Free, GPL</td><td>Fortran 95</td><td>Unknown</td><td>Unknown</td><td>No</td><td>Unknown</td><td>Unknown</td></tr><tr><td>Firefly (formerly PC GAMESS)</td><td>Academic</td><td>Fortran, C, Assembly</td><td>Unknown</td><td>Unknown</td><td>Yes</td><td>Unknown</td><td>Unknown</td></tr><tr><td>GAMESS (UK)</td><td>Academic UK, Commercial</td><td>Fortran</td><td>Unknown</td><td>Unknown</td><td>Yes</td><td>Unknown</td><td>Unknown</td></tr><tr><td>GAMESS (US)</td><td>Academic</td><td>Fortran</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Unknown</td><td>Unknown</td></tr><tr><td>Gaussian</td><td>Commercial</td><td>Fortran</td><td>Unknown</td><td>Unknown</td><td>Yes, CUDA</td><td>Unknown</td><td>Unknown</td></tr><tr><td>Jaguar</td><td>Commercial</td><td>Fortran, C</td><td>Unknown</td><td>Unknown</td><td>No</td><td>Unknown</td><td>Unknown</td></tr><tr><td>MADNESS</td><td>Free, GPL</td><td>C++</td><td>Unknown</td><td>Unknown</td><td>No</td><td>Unknown</td><td>Unknown</td></tr><tr><td>MOLCAS / OpenMolcas</td><td>Academic, commercial / LGPL</td><td>Fortran, C, C++, Python, Perl</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes, HDF5</td><td>Unknown</td></tr><tr><td>MOLPRO</td><td>Commercial</td><td>Fortran</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Unknown</td><td>Unknown</td></tr><tr><td>MOPAC</td><td>Free, LGPL</td><td>Fortran</td><td>Unknown</td><td>Unknown</td><td>Yes</td><td>Unknown</td><td>Unknown</td></tr><tr><td>MPQC</td><td>Free, LGPL</td><td>C++</td><td>Yes</td><td>Unknown</td><td>No</td><td>Unknown</td><td>Unknown</td></tr><tr><td>NESSIE</td><td>Free, BSD v2</td><td>Fortran</td><td>Yes</td><td>Yes</td><td>Unknown</td><td>Unknown</td><td>Unknown</td></tr><tr><td>NWChem</td><td>Free, ECL v2</td><td>Fortran 77, C</td><td>Yes</td><td>Yes</td><td>Yes, CUDA</td><td>Unknown</td><td>Unknown</td></tr><tr><td>Octopus</td><td>Free, GPL</td><td>Fortran 2008, C, C++</td><td>Yes</td><td>Yes</td><td>Yes, CUDA and ROCm</td><td>Yes, NetCDF</td><td>Yes, custom</td></tr><tr><td>ONETEP</td><td>Academic, Commercial</td><td>Fortran 2003</td><td>Yes</td><td>Yes</td><td>Yes, CUDA</td><td>Yes, HDF5</td><td>Unknown</td></tr><tr><td>OpenAtom</td><td>Academic</td><td>Charm++ (C++)</td><td>Unknown</td><td>Unknown</td><td>Yes</td><td>Unknown</td><td>Unknown</td></tr><tr><td>OpenMX</td><td>Free, GPL</td><td>C</td><td>Yes</td><td>Yes</td><td>No</td><td>No</td><td>No</td></tr><tr><td>ORCA</td><td>Academic, commercial</td><td>C++</td><td>Yes</td><td>Unknown</td><td>No</td><td>Unknown</td><td>Unknown</td></tr><tr><td>PARSEC</td><td>Free, GPL</td><td>Fortran</td><td>Yes</td><td>Yes</td><td>No</td><td>Unknown</td><td>Unknown</td></tr><tr><td>PQS</td><td>Commercial</td><td>Unknown</td><td>Unknown</td><td>Unknown</td><td>No</td><td>Unknown</td><td>Unknown</td></tr><tr><td>PSI</td><td>Free, LGPL v3</td><td>C, C++, Python</td><td>No</td><td>Yes</td><td>With plugin, BrianQC</td><td>Unknown</td><td>Unknown</td></tr><tr><td>PySCF</td><td>Free, BSD</td><td>Python</td><td>Yes</td><td>Yes</td><td>With plugin, GPU4PySCF</td><td>Unknown</td><td>Unknown</td></tr><tr><td>Qbox</td><td>Free, GPL</td><td>C++</td><td>Yes</td><td>Yes</td><td>No</td><td>Unknown</td><td>Unknown</td></tr><tr><td>Q-Chem</td><td>Academic, commercial</td><td>Fortran, C, C++</td><td>Yes</td><td>Yes</td><td>With plugin, BrianQC</td><td>Unknown</td><td>Unknown</td></tr><tr><td>QMCPACK</td><td>Free, UIUC/NCSA</td><td>C++</td><td>Yes</td><td>Yes</td><td>Yes, CUDA, HIP, SYCL</td><td>Yes, HDF5, XML</td><td>Yes, HDF5</td></tr><tr><td>Quantum ESPRESSO</td><td>Free, GPL</td><td>Fortran</td><td>Yes</td><td>Yes</td><td>Yes, CUDA</td><td>Yes, HDF5</td><td>Yes, HDF5</td></tr><tr><td>RMG</td><td>Free, GPL</td><td>C, C++</td><td>Unknown</td><td>Unknown</td><td>Yes, CUDA</td><td>Unknown</td><td>Unknown</td></tr><tr><td>SAMSON</td><td>Free</td><td>C++, Python</td><td>Unknown</td><td>Unknown</td><td>No</td><td>Unknown</td><td>Unknown</td></tr><tr><td>Scigress</td><td>Commercial</td><td>C++, C, Java, Fortran</td><td>Unknown</td><td>Unknown</td><td>No</td><td>Unknown</td><td>Unknown</td></tr><tr><td>SIESTA</td><td>Free, GPL</td><td>Fortran 2003</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes, NetCDF</td><td>Yes, NetCDF</td></tr><tr><td>Spartan</td><td>Commercial</td><td>Fortran, C, C++</td><td>Unknown</td><td>Unknown</td><td>No</td><td>Unknown</td><td>Unknown</td></tr><tr><td>TeraChem</td><td>Commercial</td><td>C, CUDA</td><td>Unknown</td><td>Unknown</td><td>Yes, CUDA</td><td>Unknown</td><td>Unknown</td></tr><tr><td>TURBOMOLE</td><td>Commercial</td><td>Fortran, C, C++</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Unknown</td><td>Unknown</td></tr><tr><td>VASP</td><td>Academic (AT), Commercial</td><td>Fortran</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes, HDF5</td><td>Unknown</td></tr><tr><td>WIEN2k</td><td>Commercial</td><td>Fortran 90, C</td><td>Yes</td><td>Yes</td><td>No</td><td>No</td><td>No</td></tr><tr><td>Yambo</td><td>Free, GPL</td><td>Fortran</td><td>Yes</td><td>Yes</td><td>Yes, CUDA</td><td>Yes, HDF5, NetCDF</td><td>Yes, HDF5</td></tr><tr><td>Package</td><td>License†</td><td>Language</td><td>MPI</td><td>OpenMP</td><td>GPU</td><td>I/O libraries</td><td>Parallel I/O</td></tr></tbody></table>

Quantum chemistry and solid-state physics characteristics

<table><thead><tr><th>Package</th><th>Basis</th><th>Periodic‡</th><th>MD</th><th>Semi-emp.</th><th>HF</th><th>TDHF</th><th>Post-HF</th><th>MP</th><th>MRCI</th><th>CC</th><th>DFT</th><th>TDDFT</th><th>GWA</th></tr></thead><tbody><tr><td>ABINIT</td><td>PW</td><td>3d</td><td>Yes</td><td>No</td><td>No</td><td>Unknown</td><td>No</td><td>No</td><td>No</td><td>No</td><td>Yes</td><td>Yes</td><td>Yes Slater-typeorbital</td></tr><tr><td>ACES</td><td>GTO</td><td>No</td><td>No</td><td>No</td><td>Yes</td><td>Unknown</td><td>Yes</td><td>Unknown</td><td>No</td><td>up to Q</td><td>Yes</td><td>Unknown</td><td>Unknown</td></tr><tr><td>AMS: ADF, BAND, DFTB</td><td>STO, NAO</td><td>Any</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>No</td><td>No</td><td>Yes</td><td>Yes</td><td>Yes</td></tr><tr><td>AMPAC</td><td>Unknown</td><td>Unknown</td><td>No</td><td>Yes</td><td>No</td><td>Unknown</td><td>No</td><td>Unknown</td><td>No</td><td>No</td><td>No</td><td>Unknown</td><td>Unknown</td></tr><tr><td>Atomistix ToolKit (QuantumATK)</td><td>NAO, EHT, PW</td><td>Any</td><td>Yes</td><td>Yes</td><td>No</td><td>Unknown</td><td>No</td><td>Unknown</td><td>No</td><td>No</td><td>Yes</td><td>Unknown</td><td>Yes</td></tr><tr><td>BigDFT</td><td>Wavelet</td><td>any</td><td>Yes</td><td>No</td><td>Yes</td><td>Unknown</td><td>No</td><td>Unknown</td><td>No</td><td>No</td><td>Yes</td><td>Yes</td><td>No</td></tr><tr><td>CADPAC</td><td>GTO</td><td>No</td><td>No</td><td>No</td><td>Yes</td><td>Unknown</td><td>Yes</td><td>Unknown</td><td>No</td><td>up to D</td><td>Yes</td><td>Unknown</td><td>Unknown</td></tr><tr><td>CASINO (QMC)</td><td>GTO, PW, Spline, Grid, STO</td><td>any</td><td>No</td><td>No</td><td>No</td><td>No</td><td>Yes</td><td>No</td><td>No</td><td>No</td><td>No</td><td>No</td><td>No</td></tr><tr><td>CASTEP</td><td>PW</td><td>3d</td><td>Yes</td><td>No</td><td>Yes</td><td>Unknown</td><td>No</td><td>Unknown</td><td>No</td><td>No</td><td>Yes</td><td>Yes</td><td>Unknown</td></tr><tr><td>COLUMBUS</td><td>GTO</td><td>No</td><td>No</td><td>No</td><td>Yes</td><td>No</td><td>Yes</td><td>No</td><td>Yes</td><td>No</td><td>No</td><td>No</td><td>No</td></tr><tr><td>CONQUEST</td><td>NAO, Spline</td><td>3d</td><td>Yes</td><td>No</td><td>Yes5</td><td>Unknown</td><td>No</td><td>Unknown</td><td>No</td><td>No</td><td>Yes</td><td>Unknown</td><td>Unknown</td></tr><tr><td>CP2K</td><td>HybridGTO, PW</td><td>any</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Unknown</td><td>Yes</td><td>Yes</td><td>No</td><td>No</td><td>Yes</td><td>Yes</td><td>Yes</td></tr><tr><td>CPMD</td><td>PW</td><td>3d</td><td>Yes</td><td>No</td><td>Yes</td><td>Unknown</td><td>No</td><td>Unknown</td><td>No</td><td>No</td><td>Yes</td><td>Unknown</td><td>Unknown</td></tr><tr><td>CRYSTAL</td><td>GTO</td><td>any</td><td>Yes</td><td>No</td><td>Yes</td><td>Unknown</td><td>Yes10</td><td>Yes</td><td>No</td><td>Yes</td><td>Yes</td><td>No</td><td>No</td></tr><tr><td>Dalton</td><td>GTO</td><td>No</td><td>No</td><td>No</td><td>Yes</td><td>Unknown</td><td>Yes</td><td>Yes</td><td>Yes</td><td>up to (T)</td><td>Yes</td><td>Unknown</td><td>Unknown</td></tr><tr><td>DFTK</td><td>PW</td><td>any</td><td>No</td><td>No</td><td>No</td><td>No</td><td>No</td><td>No</td><td>No</td><td>No</td><td>Yes</td><td>No</td><td>No</td></tr><tr><td>DIRAC</td><td>GTO</td><td>No</td><td>No</td><td>No</td><td>Yes</td><td>Unknown</td><td>Yes</td><td>Yes</td><td>Yes</td><td>up to (T)</td><td>Yes</td><td>Yes</td><td>No</td></tr><tr><td>DMol3</td><td>NAO</td><td>any</td><td>No</td><td>No</td><td>No</td><td>Unknown</td><td>No</td><td>Unknown</td><td>No</td><td>No</td><td>Yes</td><td>Yes</td><td>Unknown</td></tr><tr><td>eT</td><td>GTO</td><td>No</td><td>No</td><td>No</td><td>Yes</td><td>Yes</td><td>Yes</td><td>No</td><td>No</td><td>up to (T)</td><td>No</td><td>No</td><td>No</td></tr><tr><td>FHI-aims</td><td>NAO</td><td>any</td><td>Yes</td><td>No</td><td>Yes</td><td>Unknown</td><td>Yes</td><td>Yes</td><td>No</td><td>No</td><td>Yes</td><td>Unknown</td><td>Yes</td></tr><tr><td>Firefly (formerly PC GAMESS)</td><td>GTO</td><td>No</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Unknown</td><td>Yes</td><td>Unknown</td><td>Yes</td><td>No</td><td>Yes</td><td>Unknown</td><td>Unknown</td></tr><tr><td>FLEUR</td><td>FP-(L)APW+lo</td><td>2d, 3d</td><td>No</td><td>No</td><td>Yes</td><td>No</td><td>Yes</td><td>No</td><td>No</td><td>No</td><td>Yes</td><td>No</td><td>Yes</td></tr><tr><td>FreeON (formerly MondoSCF)</td><td>GTO</td><td>any</td><td>Yes</td><td>No</td><td>Yes</td><td>Unknown</td><td>Yes</td><td>Unknown</td><td>No</td><td>No</td><td>Yes</td><td>Unknown</td><td>Unknown</td></tr><tr><td>GAMESS (UK)</td><td>GTO</td><td>No</td><td>No</td><td>Yes</td><td>Yes</td><td>Unknown</td><td>Yes</td><td>Yes</td><td>Yes</td><td>up to (T)</td><td>Yes</td><td>No</td><td>No</td></tr><tr><td>GAMESS (US)</td><td>GTO</td><td>No</td><td>Yes2</td><td>Yes</td><td>Yes</td><td>Unknown</td><td>Yes</td><td>Yes</td><td>Yes</td><td>up to (T)</td><td>Yes</td><td>Unknown</td><td>Unknown</td></tr><tr><td>Gaussian</td><td>GTO</td><td>any</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Unknown</td><td>Yes</td><td>Yes</td><td>No</td><td>up to (T)</td><td>Yes</td><td>Yes</td><td>No</td></tr><tr><td>Jaguar</td><td>GTO</td><td>No</td><td>Yes</td><td>No11</td><td>Yes</td><td>Unknown</td><td>Yes</td><td>Unknown</td><td>No</td><td>No</td><td>Yes</td><td>Unknown</td><td>Unknown</td></tr><tr><td>MADNESS</td><td>Wavelet</td><td>No</td><td>No</td><td>No</td><td>Yes</td><td>Unknown</td><td>Yes</td><td>Unknown</td><td>No</td><td>No</td><td>Yes</td><td>Unknown</td><td>Unknown</td></tr><tr><td>MOLCAS</td><td>GTO</td><td>No</td><td>Yes</td><td>Yes</td><td>Yes</td><td>No</td><td>Yes</td><td>Yes</td><td>Yes</td><td>up to (T)</td><td>Yes</td><td>No</td><td>No</td></tr><tr><td>MOLPRO</td><td>GTO</td><td>No</td><td>No</td><td>No</td><td>Yes</td><td>Unknown</td><td>Yes</td><td>Unknown</td><td>Yes</td><td>up to (T)</td><td>Yes</td><td>Unknown</td><td>Unknown</td></tr><tr><td>MOPAC</td><td>Minimal GTO</td><td>any</td><td>No</td><td>Yes</td><td>No</td><td>Unknown</td><td>No</td><td>Unknown</td><td>No</td><td>No</td><td>No</td><td>Unknown</td><td>Unknown</td></tr><tr><td>MPQC</td><td>GTO</td><td>No</td><td>No</td><td>No</td><td>Yes</td><td>Unknown</td><td>Yes</td><td>Yes</td><td>No</td><td>up to (Q)</td><td>Yes</td><td>Unknown</td><td>Unknown</td></tr><tr><td>MRCC</td><td>GTO</td><td>No</td><td>No</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>arbitrary order</td><td>Yes</td><td>Yes</td><td>No</td></tr><tr><td>NESSIE</td><td>Finite Element</td><td>Yes</td><td>No</td><td>No</td><td>Yes</td><td>No</td><td>No</td><td>No</td><td>No</td><td>No</td><td>Yes</td><td>Yes</td><td>Yes</td></tr><tr><td>NWChem</td><td>GTO, PW</td><td>Yes (PW), No (GTO)</td><td>Yes</td><td>No</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>No</td><td>up to (Q)</td><td>Yes</td><td>Yes</td><td>Unknown</td></tr><tr><td>Octopus</td><td>Grid</td><td>any</td><td>Yes</td><td>No</td><td>Yes</td><td>Unknown</td><td>No</td><td>No</td><td>No</td><td>No</td><td>Yes</td><td>Yes</td><td>Yes</td></tr><tr><td>ONETEP</td><td>PW</td><td>3d</td><td>Yes</td><td>No</td><td>Yes</td><td>Unknown</td><td>No</td><td>Unknown</td><td>No</td><td>No</td><td>Yes</td><td>Unknown</td><td>Unknown</td></tr><tr><td>OpenAtom</td><td>PW</td><td>3d</td><td>Yes</td><td>No</td><td>No</td><td>Unknown</td><td>No</td><td>Unknown</td><td>No</td><td>No</td><td>Yes</td><td>Unknown</td><td>Unknown</td></tr><tr><td>OpenMX</td><td>NAO</td><td>any</td><td>Yes</td><td>No</td><td>No</td><td>Unknown</td><td>No</td><td>Unknown</td><td>No</td><td>No</td><td>Yes</td><td>Unknown</td><td>Unknown</td></tr><tr><td>ORCA</td><td>GTO</td><td>No</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>up to (T)</td><td>Yes</td><td>Yes</td><td>No</td></tr><tr><td>PARSEC</td><td>Grid</td><td>any</td><td>Yes</td><td>No</td><td>Yes</td><td>Unknown</td><td>No</td><td>Unknown</td><td>No</td><td>No</td><td>Yes</td><td>Unknown</td><td>Unknown</td></tr><tr><td>PQS</td><td>Unknown</td><td>Unknown</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Unknown</td><td>Yes</td><td>Unknown</td><td>No</td><td>up to (T)</td><td>Yes</td><td>Unknown</td><td>Unknown</td></tr><tr><td>PSI</td><td>GTO</td><td>No</td><td>No</td><td>No</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>up to (T)</td><td>Yes</td><td>Yes</td><td>Unknown</td></tr><tr><td>PyQuante</td><td>GTO</td><td>No</td><td>No</td><td>Yes</td><td>Yes</td><td>Unknown</td><td>Yes</td><td>Unknown</td><td>No</td><td>No</td><td>Yes</td><td>Unknown</td><td>Unknown</td></tr><tr><td>PySCF</td><td>GTO</td><td>Yes</td><td>No</td><td>No</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>No</td><td>up to (T)</td><td>Yes</td><td>Yes</td><td>Unknown</td></tr><tr><td>Qbox</td><td>PW</td><td>3d</td><td>Yes</td><td>No</td><td>Yes</td><td>Unknown</td><td>No</td><td>Unknown</td><td>No</td><td>No</td><td>Yes</td><td>Unknown</td><td>Unknown</td></tr><tr><td>Q-Chem</td><td>GTO</td><td>No</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Unknown</td><td>Yes</td><td>Yes</td><td>No</td><td>up to (T)</td><td>Yes</td><td>Yes</td><td>No</td></tr><tr><td>Quantum ESPRESSO</td><td>PW</td><td>3d</td><td>Yes</td><td>No</td><td>Yes</td><td>Unknown</td><td>No</td><td>No</td><td>No</td><td>No</td><td>Yes</td><td>Yes</td><td>Yes</td></tr><tr><td>RESCU</td><td>Grid, NAO, PW</td><td>Any</td><td>No</td><td>No</td><td>Yes</td><td>No</td><td>No</td><td>No</td><td>No</td><td>No</td><td>Yes</td><td>No</td><td>No</td></tr><tr><td>RMG</td><td>Grid</td><td>any</td><td>Yes</td><td>No</td><td>No</td><td>Unknown</td><td>No</td><td>Unknown</td><td>No</td><td>No</td><td>Yes</td><td>Unknown</td><td>Unknown</td></tr><tr><td>Scigress</td><td>GTO</td><td>Yes</td><td>Yes</td><td>Yes</td><td>No</td><td>Unknown</td><td>No</td><td>Unknown</td><td>No</td><td>No</td><td>Yes</td><td>Unknown</td><td>Unknown</td></tr><tr><td>SIESTA</td><td>NAO</td><td>3d12</td><td>Yes</td><td>No</td><td>No</td><td>No</td><td>No</td><td>No</td><td>No</td><td>No</td><td>Yes</td><td>Yes</td><td>No21</td></tr><tr><td>Spartan</td><td>GTO</td><td>No</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Unknown</td><td>Yes</td><td>Unknown</td><td>No</td><td>up to (T)</td><td>Yes</td><td>Unknown</td><td>Unknown</td></tr><tr><td>TURBOMOLE</td><td>GTO</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>No</td><td>up to (T)</td><td>Yes</td><td>Yes</td><td>Yes</td></tr><tr><td>VASP</td><td>PW</td><td>3d</td><td>Yes</td><td>No</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Yes</td><td>No</td><td>No</td><td>Yes</td><td>Yes</td><td>Yes</td></tr><tr><td>WIEN2k</td><td>FP-(L)APW+lo</td><td>3d</td><td>Yes</td><td>No</td><td>Yes</td><td>No</td><td>No</td><td>No</td><td>No</td><td>No</td><td>Yes</td><td>No</td><td>Yes</td></tr><tr><td>Yambo</td><td>PW</td><td>3d</td><td>No</td><td>No</td><td>Yes</td><td>Yes</td><td>Yes</td><td>Unknown</td><td>No</td><td>No</td><td>No</td><td>No</td><td>Yes</td></tr><tr><td>Package</td><td>Basis</td><td>Periodic‡</td><td>MD</td><td>Semi-emp.</td><td>HF</td><td>TDHF</td><td>Post-HF</td><td>MP</td><td>MRCI</td><td>CC</td><td>DFT</td><td>TDDFT</td><td>GWA</td></tr></tbody></table>

Post processing packages in quantum chemistry and solid-state physics

<table><thead><tr><th>Package</th><th>License†</th><th>Language</th><th>Input</th><th>Output</th></tr></thead><tbody><tr><td>ezSpectra</td><td>Free</td><td>C++</td><td>Interfaces with Q-Chem and other packages</td><td>Franck-Condon factors, photoionization cross-sections, photoelectron angular distributions, magnetic properties</td></tr><tr><td>Libwfa</td><td>Free</td><td>C++</td><td>Interfaces with Q-Chem and MOLCAS</td><td>Natural orbitals, natural transition orbitals, exciton descriptor, density difference, and others</td></tr></tbody></table>