Quantum chemistry programs

  • Gaussian 03 is the most popular and widely-used computational chemistry packages, originally developed by Nobel prize winner John Pople.

  • GAMESS - The General Atomic and Molecular Electronic Structure System is a general ab initio quantum chemistry package, free alternative to the Gaussian

  • PC GAMESS is optimized PC version of the GAMESS by Alex Granovsky for Windows and Linux

  • GAMESS UK is an ab initio molecular electronic structure program for performing SCF- , DFT-, and MCSCF-gradient calculations, together with a variety of techniques for post Hartree Fock calculations

  • Molpro is a complete system of ab initio programs for molecular electronic structure calculations. As distinct from other commonly used quantum chemistry packages, the emphasis is on highly accurate computations, with extensive treatment of the electron correlation problem through the multiconfiguration-reference CI, coupled cluster and associated methods.

  • The Massively Parallel Quantum Chemistry Program (MPQCC) computes properties of atoms and molecules from first principles using the time independent Schrodinger equation. It runs on a wide range of architectures ranging from individual workstations to symmetric multiprocessors to massively parallel computers. Its design is object oriented, using the C++ programming language.

  • NWChem is a computational chemistry package that is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. It aims to be scalable both in its ability to treat large problems efficiently, and in its usage of available parallel computing resources

  • Q-Chem program exploits the latest developments in computer science, having adopted an Object Oriented approach to program design, which has been made possible by constructing a completely new program from the ground up. This decision is already proving invaluable in allowing developers to rapidly implement new methodologies with ease and reduce program code redundancy. The result is a highly efficient program with a flexible development base, making Q-Chem, Inc. the company of choice for quantum chemistry software.

  • ACES II implements the Coupled Cluster and Many Body Perturbation Theory methods

  • COLUMBUS is a collection of programs for high-level ab initio molecular electronic structure calculations. The programs are designed primarily for extended multi-reference (MR) calculations on electronic ground and excited states of atoms and molecules

  • Molcas SCF/DFT, RASSCF, CASPT2, CC methods, Solvent models, QM/MM interface, Fast, accurate, and robust code, Free support and updates, Source code and tools for development

  • Dalton is a powerful molecular electronic structure program, with an extensive functional for the calculation of molecular properties at the HF, DFT, MCSCF, and CC levels of theory

  • Psi 2.0 is a quantum chemistry program package developed by the Schaefer group. It is capable of evaluating SCF, MCSCF, CI, CCSD, and CCSD(T) energies and analytical gradients using expansions over Gaussian type basis functions

  • deMon program allows to perform DFT calculations on large systems including transition metals with precision in a relatively short time

  • HyperChem - Computational methods include molecular mechanics, molecular dynamics, and semi-empirical and ab-initio molecular orbital methods. HyperChem Data and HyperNMR have been migrated into HyperChem, and new features have been added. The new features include Open GL Rendering, DFT, TNDO, Charmm Protein Simulations, Molecules in Magnetic Fields, and much more.

  • Jaguar is a high-performance ab initio package for both gas and solution phase simulations, with particular strength in treating metal containing systems, making it the most practical quantum mechanical tool for solving real-world problems.

  • Spartan is a potent software tool that applies the power of molecular mechanics and quantum chemical calculations on your chemistry research. With state-of-the-art visualization and sophisticated computational algorithms, Spartan provides pharmaceutical and biotechnology organizations with key data supporting target identification and validation, lead selection and optimization, and process development.

  • ArgusLab - a freely licensed molecular modeling, graphics, and drug design program. Gaussian 98 & Gaussian 03 interfaces: easily set up and run Gaussian calculations on your local Windows PC. Outputs, surfaces plots, etc. are automatically added to the Calculation results in the Molecule Treeview. ArgusLab wraps the Gaussian calculation so effectively, you'll think it's a part of ArgusLab itself. You can also save ArgusLab-generated input files to run Gaussian offline or on another machine.

  • CASTEP is a software package which uses density functional theory to provide a good atomic-level description of all manner of materials and molecules. CASTEP can give information about total energies, forces and stresses on an atomic system, as well as calculating optimum geometries, band structures, optical spectra, phonon spectra and much more. It can also perform molecular dynamics simulations.

  • Insight II is a sophisticated molecular modeling environment that provides a powerful graphical interface to best-of-breed algorithms for molecular dynamics, homology modeling, de novo design, and electrostatics-making it the perfect solution for protein modelers, computational chemists, and structural biologists.

  • MOE is a comprehensive software system addressing the needs of today's research disciplines including Bioinformatics, Cheminformatics, Protein Modeling, Structure-Based Design, High Throughput Discovery and Molecular Modeling and Simulations.

  • SYBYLR is a suite of computational informatics software designed to enhance the drug discovery workflows and decision-making of today's computational chemists and molecular modelers. An industry standard for over 20 years and the basis for Tripos' expert molecular modeling environment, SYBYL provides the fundamental components for understanding molecular structure and properties with an emphasis on the discovery of lead candidates

  • Priroda 04 is a quantum-chemical program suite created by by D. N. Laikov designed for the study of complex molecular systems by the density functional theory, at the MP2, MP3, and MP4 levels of multiparticle perturbation theory, and by the coupled-cluster single and double excitations method (CCSD) with the application of parallel computing.

  • DMol3 is a unique, accurate, and reliable density functional theory (DFT) quantum mechanical code for research in the chemicals and pharmaceutical industries.

  • Siesta (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is both a method and its computer program implementation, to perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.

  • DGauss is a high-accuracy, high-performance computational chemistry package that uses density functional theory to predict molecular structures, properties and energetics.

  • PyQuante - Python Quantum Chemistry is an open-source suite of programs for developing quantum chemistry methods. The program is written in the Python programming language, but has many "rate-determining" modules also written in C for speed. The resulting code is not nearly as fast as Jaguar, Gaussian, or GAMESS, but the resulting code is much easier to understand and modify. The goal of this software is not necessarily to provide a working quantum chemistry program (although it will hopefully do that), but rather to provide a well-engineered set of tools so that scientists can construct their own quantum chemistry programs without going through the tedium of having to write every low-level routine.

  • Mopac 6 is the most widely distributed semiempirical quantum mechanics program in use throughout the world created by James JP Stewart

  • WinMopac is based on MOPAC, with addirional features and new methods, i.e. MNDO-d and PM5.

  • AMPAC Semi-empirical Computational Program. It includes SAM1, AM1, MNDO, PM3, MNDO/C, MINDO/3 and MNDO/d semiempirical methods.

  • MSINDO is a semiempirical molecular orbital program for the calculation of molecular properties of systems with first-, second- and third-row elements. It is a modification of the original SINDO1 method. The current version of MSINDO includes parameters for the following elements: H, Li-F, Na-Cl, K-Br.

  • PyMOL is an open-source, user-sponsored, molecular visualization system created by Warren Lyford DeLano. It is well suited to producing high quality 3D images of small molecules and biological macromolecules such as proteins. Almost a quarter of all published images of 3D protein structures in the scientific literature were made using PyMOL.

  • QC++ is a Linear Scaling Quantum Chemistry software based on the Divide and conquer method. The current version of QC++ supports the semi-empirical quantum models MNDO, AM1 and PM3. It allows to calculate the energy of a molecular configuration and its numerical gradient by some Self Consistent Field (SCF) algorithms: fixed point, optimal damping and level shifting.

  • Ascalaph is a Molecular Modelling Suite. Ascalaph Quantum is an interface for the quantum mechanics program PC GAMESS. Ascalaph Designer provides the generation and editing of molecular models. Ascalaph Graphics provides the window interface and 3D graphics.

  • PMViewMol - the program for fast viewing of molecules in OS/2 Warp. Based on the ViewMol3D.

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