About cookies on this site Our websites require some cookies to function properly (required). In addition, other cookies may be used with your consent to analyze site usage, improve the user experience and for advertising. For more information, please review your options. By visiting our website, you agree to our processing of information as described in IBM’sprivacy statement. To provide a smooth navigation, your cookie preferences will be shared across the IBM web domains listed here.
Publication
Theoretica Chimica Acta
Paper
Complete multi-configuration self-consistent field theory
Abstract
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.