On convergence guarantees for the multi-configuration self-consistent field theory |
| |
| Authors: | M.H. Wood A. Veillard |
| |
| Affiliation: | Equipe de Recherche No. 139 du C.N.R.S. , Institut de Chimie, Université Louis Pasteur , BP 296R8, 67 Strasbourg, France |
| |
| Abstract: | A discussion of the MC-SCF theory of Veillard and Clementi is given and the conditions for the guaranteed convergence of the energy formulated. A brief description of the computer programme which has been written is included, together with a simple numerical application of the method. |
| |
| Keywords: | |
|
|
