Libraries for Computational Chemistry

Gaussian is a popular library for quantum chemistry calculations, particularly for Hartree-Fock and post-Hartree-Fock methods.

NWChem is known for its capabilities in density functional theory (DFT) calculations.

ADF (Amsterdam Density Functional) is tailored for large-scale electronic structure calculations, including periodic systems.

Turbomole is renowned for its ability to handle relativistic effects in quantum chemical calculations.

LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is widely used for classical and reactive molecular dynamics simulations.

Q-Chem is known for its capabilities in coupled cluster methods, which are high-level post-Hartree-Fock approaches.

VASP (Vienna Ab initio Simulation Package) is widely used for electronic structure calculations in solid-state systems.

DALTON is known for its capabilities in multi-reference methods, which are important for treating systems with strong electron correlation.

QMCpack is a specialized library for quantum Monte Carlo simulations, including variational and diffusion Monte Carlo methods.

Amber is widely used for molecular dynamics simulations of biomolecules and is popular in the field of biomolecular modeling.

MOLPRO is renowned for its capabilities in excited state calculations, including time-dependent density functional theory (TD-DFT) and configuration interaction methods.

CHARMM (Chemistry at HARvard Macromolecular Mechanics) is known for its molecular mechanics force fields, which are used for classical simulations of biomolecules.

Quantum ESPRESSO is a popular library for electronic structure calculations in periodic systems, using plane-wave basis sets.

CRYSTAL is known for its capabilities in solid-state calculations, particularly for periodic systems with localized electrons.

ALPS (Algorithms and Libraries for Physics Simulations) is a library for electronic structure calculations using the density matrix renormalization group (DMRG) method.