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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.
Quantum ESPRESSO: No No Yes Yes No No Yes I Yes Open-source suite focused on electronic-structure calculations and MD (particularly CPMD), popular for its flexibility and extensive community support. Free open source GNU GPLv2 or later Quantum ESPRESSO: SAMSON: Yes Yes Yes Yes No No Yes No No Computational nanoscience (life sciences, materials ...
ORCA provides an easy-to-learn input structure and thus high accessibility of quantum chemical approaches and workflows. The ORCA program package is mainly developed by Frank Neese , the department of molecular theory and spectroscopy at the Max-Planck-Institut für Kohlenforschung (MPI KoFo), and the FACCTs GmbH which also manages commercial ...
Qiskit (Quantum Information Software Kit) is an open-source software development kit (SDK) for working with quantum Computers at the level of circuits, pulses, and algorithms. It provides tools for creating and manipulating quantum programs and running them on prototype quantum devices on IBM Quantum Platform or on simulators on a local computer.
Massively Parallel Quantum Chemistry (MPQC) is an ab initio computational chemistry software program. [1] Three features distinguish it from other quantum chemistry programs such as Gaussian and GAMESS: it is open-source, has an object-oriented design, and is created from the beginning as a parallel processing program. [2] It is available in ...
CP2K is a freely available quantum chemistry and solid state physics program package, written in Fortran 2008, to perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems.
Computational Chemistry: ... NWChem is an ab initio computational chemistry software package which includes quantum chemical and ... a free and open source software ...
Examples are the fragment molecular orbital (FMO) method, the Effective Fragment Potential (EFP) method, and the Effective Fragment Molecular Orbital method (EFMO). The GAMESS (US) software also provides a comprehensive bonding analysis technique based on the Quasi-Atomic Orbital (QUAO) analysis proposed by professor Klaus Ruedenberg.