| Roothaan Equations |
Website Links For Equations |
Information AboutRoothaan Equations |
| CATEGORIES ABOUT ROOTHAAN EQUATIONS | |
| quantum chemistry | |
|
The method was developed independently by Clemens C. J. Roothaan and George G. Hall in the early 1950s, and are thus sometimes called the ''Roothaan-Hall equations''. The Roothaan equations can be written in the form of Generalized Eigenvalue Problem : Where F is the so-called Fock Matrix , C is a matrix of coefficients, S is the Overlap Matrix of the basis functions, and is the (diagonal, by convention) matrix of orbital energies. In the case of an orthonormalised basis set the overlap matrix, S, reduces to the identity matrix. EXTERNAL LINKS
SEE ALSO |
|
|