The ONIOM (short for 'Our own n-layered Integrated molecular Orbital and Molecular mechanics') method is a
computational
Computation is any type of arithmetic or non-arithmetic calculation that follows a well-defined model (e.g., an algorithm).
Mechanical or electronic devices (or, historically, people) that perform computations are known as ''computers''. An espe ...
approach developed by Morokuma and co-workers. ONIOM is a hybrid method that enables different
ab initio
''Ab initio'' ( ) is a Latin term meaning "from the beginning" and is derived from the Latin ''ab'' ("from") + ''initio'', ablative singular of ''initium'' ("beginning").
Etymology
Circa 1600, from Latin, literally "from the beginning", from ab ...
,
semi-empirical
Empirical evidence for a proposition is evidence, i.e. what supports or counters this proposition, that is constituted by or accessible to sense experience or experimental procedure. Empirical evidence is of central importance to the sciences an ...
, or
molecular mechanics
Molecular mechanics uses classical mechanics to model molecular systems. The Born–Oppenheimer approximation is assumed valid and the potential energy of all systems is calculated as a function of the nuclear coordinates using force fields. Mo ...
methods to be applied to different parts of a molecule/system in combination to produce reliable
geometry
Geometry (; ) is, with arithmetic, one of the oldest branches of mathematics. It is concerned with properties of space such as the distance, shape, size, and relative position of figures. A mathematician who works in the field of geometry is c ...
and
energy
In physics, energy (from Ancient Greek: ἐνέργεια, ''enérgeia'', “activity”) is the quantitative property that is transferred to a body or to a physical system, recognizable in the performance of work and in the form of heat a ...
at reduced computational cost.
The ONIOM computational approach has been found to be particularly useful for modeling
biomolecular systems as well as for
transition metal complexes and
catalysts
Catalysis () is the process of increasing the rate of a chemical reaction by adding a substance known as a catalyst (). Catalysts are not consumed in the reaction and remain unchanged after it. If the reaction is rapid and the catalyst recyc ...
.
Codes that support ONIOM
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Gaussian
Carl Friedrich Gauss (1777–1855) is the eponym of all of the topics listed below.
There are over 100 topics all named after this German mathematician and scientist, all in the fields of mathematics, physics, and astronomy. The English eponymo ...
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NWChem
NWChem is an ab initio computational chemistry software package which includes quantum chemical and molecular dynamics functionality.
It was designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. ...
*
ORCA (quantum chemistry program)
See also
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QM/MM
The hybrid QM/MM (quantum mechanics/molecular mechanics) approach is a molecular simulation method that combines the strengths of ''ab initio'' QM calculations (accuracy) and MM (speed) approaches, thus allowing for the study of chemical processes ...
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Steric effects
Steric effects arise from the spatial arrangement of atoms. When atoms come close together there is a rise in the energy of the molecule. Steric effects are nonbonding interactions that influence the shape ( conformation) and reactivity of ions ...
(ONIOM to separate Steric effects vs. electronic effects)
External links
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References
Computational chemistry
Quantum chemistry
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