Computational chemistryComputational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion (dihydrogen cation, see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form.
Electronic correlationElectronic correlation is the interaction between electrons in the electronic structure of a quantum system. The correlation energy is a measure of how much the movement of one electron is influenced by the presence of all other electrons. Within the Hartree–Fock method of quantum chemistry, the antisymmetric wave function is approximated by a single Slater determinant. Exact wave functions, however, cannot generally be expressed as single determinants.
Flexibility methodIn structural engineering, the flexibility method, also called the method of consistent deformations, is the traditional method for computing member forces and displacements in structural systems. Its modern version formulated in terms of the members' flexibility matrices also has the name the matrix force method due to its use of member forces as the primary unknowns. Flexibility is the inverse of stiffness. For example, consider a spring that has Q and q as, respectively, its force and deformation: The spring stiffness relation is Q = k q where k is the spring stiffness.
