MPQC is a computational chemistrysoftware program. MPQC stands for "Massively Parallel Quantum Chemistry". Three features distinguish it from other quantum chemistry programs such as GAUSSIAN and GAMESS. It is 1) open source, 2) the design is object-oriented, and 3) it was created from the beginning as a parallel processing program. Computational chemistry is a branch of theoretical chemistry whose major goals are to create efficient mathematical approximations and computer programs that calculate the properties of molecules (such as total energy, dipole and quadrupole moment, vibrational frequencies, reactivity and other diverse spectroscopic quantitities and cross sections for collision of molecules with... Computer software (or simply software) refers to one or more computer programs and data held in the storage of a computer for some purpose. ... Generally, the word gaussian pertains to Carl Friedrich Gauss and his ideas. ... GAMESS is a computational chemistry software program. ... Open source refers to projects that are open to the public and which draw on other projects that are freely available to the general public. ... Object-oriented programming (OOP) is a computer programming paradigm in which a software system is modeled as a set of objects that interact with each other. ... Parallel computing is the simultaneous execution of the same task (split up and specially adapted) on multiple processors in order to obtain faster results. ...
It 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) or self-consistent field (SCF) calculation scheme is a self-consistent iterative variational procedure to calculate the Slater determinant (or the molecular orbitals which it is made of) for which the expectation value of the electronic molecular Hamiltonian is minimum. ... Møller-Plesset perturbation theory is an implementation of perturbation theory in quantum chemistry. ... Density functional theory (DFT) is one of the most popular approaches to quantum mechanical many-body electronic structure calculations of molecular and condensed matter systems. ...
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