MPQC (Massively Parallel Quantum Chemistry) is an ab initio computational chemistry software program. Ab initio quantum chemistry methods are Computational chemistry methods based on Quantum chemistry. Computational chemistry is a branch of Chemistry that uses computers to assist in solving chemical problems 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. Generally the word Gaussian pertains to Carl Friedrich Gauss and his ideas Open source is a development methodology which offers practical accessibility to a product's source (goods and knowledge Object-oriented programming (OOP is a Programming paradigm that uses " objects " and their interactions to design applications and computer programs Parallel processing is also another term for Parallel computing.
MPQC provides implementations for a number of important methods for calculating electronic structure, including Hartree-Fock, Moller-Plesset perturbation theory (including its explicitly correlated linear R12 versions), and Density Functional Theory. In Computational physics and Computational chemistry, the Hartree-Fock ( HF) method is an approximate method for the determination of the ground-state Møller-Plesset perturbation theory (MP is one of several Quantum chemistry Post-Hartree-Fock ab initio methods in the field of Computational chemistry Density functional theory (DFT is a quantum mechanical theory used in Physics and Chemistry to investigate the Electronic structure (principally
See also
External links
Generally the word Gaussian pertains to Carl Friedrich Gauss and his ideas MOLCAS is an ab initio Computational chemistry program developed at Lund University. MOLPRO is a software package used for accurate ab initio Quantum chemistry calculations NWChem is an ab initio Computational chemistry software package which also includes molecular mechanics and molecular dynamics functionality PC GAMESS is a quantum Computational chemistry program for Intel -compatible X86, AMD64 / EM64T Processors based on GAMESS PSI is an ab initio Computational chemistry package originally written by the research group of Henry F Q-Chem is an ab initio Computational chemistry Software program TURBOMOLE is an ab initio Computational chemistry program that implements various Quantum chemistry algorithmsDapyx Software network: MP3 Explorer | Ebook Manager | Zenithic