M.-Cl Moireau, A. Veillard
Theoretica Chimica Acta
The two-configuration self-consistent field formalism previously presented in this Journal is extended and the CMC SCF LCAO MO (complete multi-configuration self-consistent field LCAO MO) technique is presented. The single Slater determinant for a 2n electron system is replaced by a combination of determinants built from two sets of MO's, one containing n orbitals; the second, (ω -n) orbitals. All the possible double excitations from the (n) set to the (ω -n) set are considered. The orbitals as well as the linear combination of determinants are simultaneously optimized making use of the self-consistent field technique. © 1967 Springer-Verlag.
M.-Cl Moireau, A. Veillard
Theoretica Chimica Acta
E. Clementi, H. Clementi
The Journal of Chemical Physics
C. Salez, A. Veillard
Theoretica Chimica Acta
M. Berry, D. Chen, et al.
International Journal of High Performance Computing Applications