Ab initio quantum chemistry methods

Ab Initio Quantum Chemistry Methods

Ab initio quantum chemistry methods

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Ab initio quantum chemistry methods' are computational chemistry methods based on quantum chemistry. The term ''ab initio'' was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene. who also clearly define it.

Almost always the basis set (which is usually built from the LCAO ansatz) used to solve the Schrödinger equation is not complete, and does not span the Hilbert space associated with ionization and scattering processes (see continuous spectrum for more details). In the Hartree–Fock method and the configuration interaction method, this approximation allows one to treat the Schrödinger equation as a "simple" eigenvalue equation of the electronic molecular Hamiltonian, with a discrete set of solutions.

Accuracy and scaling

Ab initio electronic structure methods have the advantage that they can be made to converge to the exact solution, when all approximations are sufficiently small in magnitude and when the finite set of basis......
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