Bridging the gap between molecules and materials in quantum chemistry with localized active spaces.

ABSTRACT: The number of materials that "bridge the gap" between single molecules and extended solids, such as metal-organic frameworks and organic semiconductors, has been increasing. Consequently, there is a growing need for modeling approaches that effectively integrate the real-space molecular perspective employed by computational chemists and the reciprocal-space dispersive perspective employed by computational physicists. Here, we propose the localized active space (LAS) approach as a promising method to successfully bridge this gap. The LAS approach extends the active space concept from multiconfigurational methods such as complete active space self-consistent field theory to multiple molecular fragments via a product-form wave function ansatz. Here, we apply this method to solid state phenome

SUBMITTER: King DS 

PROVIDER: S-EPMC12672834 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature