Reduced Common Molecular Orbital Basis for Nonorthogonal Configuration Interaction.

ABSTRACT: Electron and charge transfers are part of many vital processes in nature and technology. Ab initio descriptions of these processes provide useful insights that can be utilized for applications. A combination of the embedded cluster material model and nonorthogonal configuration interaction (NOCI), in which the cluster wave functions are expanded in many-electron basis functions (MEBFs) consisting of spin-adapted, antisymmetrized products of multiconfigurational wave functions of fragments (which are usually molecules) in the cluster, appears to provide a compromise between accuracy and calculation time. Additional advantages of this NOCI-Fragments approach are the chemically convenient interpretation of the wave function in terms of molecular states, and the direct accessibility of electro

SUBMITTER: Kathir RK 

PROVIDER: S-EPMC7222100 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature