Lecture: ab initio Methods Units

A convenient choice for a system of units is called Atomic Units (AU). In this system,

In this system, the unit of length is the

equation327

and the unit of energy is the

equation332

In this system, the molecular Hamiltonian,

equation337

becomes,

equation353

For the discussion on relativistic quantum mechanics,
the unit of energy is the Rydberg,

equation66

the speed of light,

equation70

and the fine structure constant,

equation74



Author: Ken Flurchick