The Generalized Occupation-Restricted-Multiple-Active-Space Concept in Multiconfigurational Self-Consistent Field Methods
Abstract
A novel concept of multiconfigurational self-consistent field method, the generalized occupation-restricted-multiple-active-space (GORMAS) is presented. GORMAS wave functions are defined by substituting the complete active space (CAS) in ORMAS, given a pre- or a post-restriction. The GORMAS approach shows a flexible selection of active space, reduce the ineffective reference configurations from CAS dramatically. Test calculations in molecule or complex systems, CH2O, (H2O)2 molecule, and oxoMn(salen) are presented. They show the GORMAS wave functions achieve the similar accuracy with under 15\% dimension of reference spaces.
Turn this paper into a lesson
ArcXiv compiles a structured reading guide from this paper's metadata: plain-English importance, contributions, prerequisite concepts, which sections to read first, flashcards, and a quiz. Grounded in the abstract, never invented.