Computation Types
=====================================
QCArchive natively supports several different kinds of computations. Each computation has its own
record object. These objects share a common set of
properties and methods (:doc:`./base`), but each also has its own unique set of features.
.. table::
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Type Description
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:doc:`Base record <./base>` Common features across all records
:doc:`Singlepoint <./singlepoint>` Energies & properties on a single geometry
:doc:`Optimization <./optimization>` Optimization of molecular geometry
:doc:`Gridoptimization <./gridoptimization>` Geometry optimizations across a set of constrained distances & angles
:doc:`Torsiondrive <./torsiondrive>` Geometry optimizations across a set of constrained torsion angles
:doc:`Manybody <./manybody>` Manybody computations such as interaction energies
:doc:`Reaction <./reaction>` Computation of reaction energies
:doc:`NEB <./neb>` Nudged Elastic Band computation of reaction profiles and transition states
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.. toctree::
:hidden:
:maxdepth: 1
:caption: Contents:
base
singlepoint
optimization
gridoptimization
torsiondrive
manybody
reaction
neb