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 (Base Record), but each also has its own unique set of features.

Type	Description
Base record	Common features across all records
Singlepoint	Energies & properties on a single geometry
Optimization	Optimization of molecular geometry
Gridoptimization	Geometry optimizations across a set of constrained distances & angles
Torsiondrive	Geometry optimizations across a set of constrained torsion angles
Manybody	Manybody computations such as interaction energies
Reaction	Computation of reaction energies
NEB	Nudged Elastic Band computation of reaction profiles and transition states