Automated Active Space Selection with Dipole Moments.

ABSTRACT: Multireference calculations can provide accurate information of systems with strong correlation, which have increasing importance in the development of new molecules and materials. However, selecting a suitable active space for multireference calculations is nontrivial, and the selection of an unsuitable active space can sometimes lead to results that are not physically meaningful. Active space selection often requires significant human input, and the selection that leads to reasonable results often goes beyond chemical intuition. In this work, we have developed and evaluated two protocols for automated selection of the active space for multireference calculations based on a simple physical observable, the dipole moment, for molecules with nonzero ground-state dipole moments. One protocol

SUBMITTER: Kaufold BW 

PROVIDER: S-EPMC10629219 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature