-
abinit — ABINIT is a DFT code based on pseudopotentials and a planewave basis, which calculates the total energy, charge density and electronic structure for molecules and periodic solids. In addition to many other features, it provides the time dependent DFT, or many-body perturbation theory (GW approximation) to compute the excited states.
-
atompaw —
ATOMPAWgenerates projector and basis functions which are needed for performing electronic structure calculations (Density-Functional Theory) based on the Projector Augmented-Wave (PAW) method. -
cp2k — CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. CP2K provides a general framework for different modeling methods such as DFT using the mixed Gaussian and plane waves approaches GPW and GAPW. Supported theory levels include DFTB, LDA, GGA, MP2, RPA, semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, …), and classical force fields (AMBER, CHARMM, …). CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition state optimization using NEB or dimer method.
-
DeepQMC — DeepQMC implements variational quantum Monte Carlo for electrons in molecules, using deep neural networks written in PyTorch as trial wave functions. Besides the core functionality, it contains implementations of the PauliNet ( https://doi.org/ghcm5p)
-
demon2k — deMon (density of Montréal) is a software package for density functional theory (DFT) calculations. It uses the linear combination of Gaussian-type orbital (LCGTO) approach for the self-consistent solution of the Kohn-Sham (KS) DFT equations. The calculation of the four-center electron repulsion integrals is avoided by introducing an auxiliary function basis for the variational fitting of the Coulomb potential
-
elk — elk is an all-electron full-potential linearised augmented plane-wave (LAPW) code for determining the properties of crystalline solids. It is extensively used for materials which are particularly sensitive to the types of approximation used or for which pseudopotential methods are not appropriate. One aspect which is unique to Elk is that almost all features can be used in combination with each other, resulting in powerful and robust code.
-
firefly — Firefly (previously known as the PC GAMESS) is a freely available ab initio and DFT computational chemistry program developed to offer high performance on Intel-compatible x86, AMD64, and EM64T processors. Firefly has been constantly being developed to incorporate new functionality, improve performance, and extend existing features. For example, Firefly uses real time data compression/decompression, efficient modern algorithms of 2-e integral evaluation for direct calculation methods, very efficient MP2 energy and energy gradient modules, very fast RHF MP3/MP4 energy code, and state-of-the-art DFT, TDDFT, MCSCF, MRMP2, MCQDPT, and XMCQDPT implementation. Firefly runs parallel on SMP systems, clusters of computers, or both; with special attention paid to good scalability even on large clusters and many-core systems.
-
gamess — The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package.
GAMESS is maintained by the members of the Gordon research group at Iowa State University.
-
gaussian — Gaussian 16 is the latest in the Gaussian series of programs. It provides state-of-the-art capabilities for electronic structure modeling. Gaussian 16 is licensed for a wide variety of computer systems. All versions of Gaussian 16 contain every scientific/modeling feature, and none imposes any artificial limitations on calculations other than your computing resources and patience.
-
nwchem — 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.
-
openbabel — Open Babel is a free, open-source version of the Babel chemistry file translation program. Open Babel is a project designed to pick up where Babel left off, as a cross-platform program and library designed to
interconvert between many file formats used in molecular modeling, computational chemistry, and many related areas. -
orca — ORCA is an ab initio quantum chemistry program package that contains modern electronic structure methods including density functional theory, many-body perturbation, coupled cluster, multireference methods, and semi-empirical quantum chemistry methods. Its main field of application is larger molecules, transition metal complexes, and their spectroscopic properties.
-
QuantumEspresso — quantum espresso (qe) is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modelling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.
-
quanty — Quanty is a script language which allows the user to program quantum mechanical problems in second quantization and when possible solve these. It can be used in quantum chemistry as post Hartree-Fock or in one of the LDA++ schemes. (self consistent field, configuration interaction, coupled cluster, restricted active space, …) The idea of Quanty is that the user can focus on the model and its physical or chemical meaning. Quanty will take care of the mathematics.