The Generalized Occupation-Restricted-Multiple-Active-Space Concept in Multiconfigurational Self-Consistent Field Methods
Chemical Physics
2021-12-01 v1
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, CHO, (HO) molecule, and oxoMn(salen) are presented. They show the GORMAS wave functions achieve the similar accuracy with under 15\% dimension of reference spaces.
Cite
@article{arxiv.2111.15587,
title = {The Generalized Occupation-Restricted-Multiple-Active-Space Concept in Multiconfigurational Self-Consistent Field Methods},
author = {Chen Yang and Yoshihiro Watanabe and Haruyuki Nakano},
journal= {arXiv preprint arXiv:2111.15587},
year = {2021}
}