Quantum Chemistry

• ABINIT: density functional theory (DFT) and Many-Body Perturbation Theory (MBPT)

• BigDFT: performs ab initio calculations

• CP2K: state-of-the-art ab-initio molecular dynamics (AIMD) simulations

• GPAW: density functional theory (DFT)

• HORTON: ab initio electronic structure theory

• JANPA: computes natural atomic orbitals

• Molpro: quantum chemistry package (standalone).

  

• NWChem: full suite of methods for modeling both classical and QM systems

• OpenMX: nano-scale material simulations based on DFT

• Psi4: suite of ab initio quantum chemistry programs

• Q-Chem: comprehensive ab initio quantum chemistry package for accurate predictions of molecular structures, reactivities, and vibrational, electronic and NMR spectra (commercial, standalone).

• QuantumEspresso: ground-state calculations, structural optimization, transition states and minimum energy paths, ab initio molecular dynamics, DFT perturbation theory, spectroscopic properties, and quantum transport

• RMGDFT: density functional theory (DFT)

• aqme: AQME, or Automated Quantum Mechanical Environments, facilitates transparent and reproducible quantum chemistry workflows, supporting tasks like conformer generation, QM input file creation, and descriptor generation.
  

  

• psikit: Psikit is a Python library that serves as a wrapper for Psi4 and RDKit, designed for quick quantum chemical calculations and molecular manipulation.
  

• pyscf: supports several popular methods such as Hartree-Fock, DFT, and MP2
  

Web

• WebMO: free World Wide Web-based interface to computational chemistry packages (standalone).