Self-Adapting Short-Range Correlation Functional for Complete Active Space-Based Approximations.

ABSTRACT: We propose a short-range correlation energy correction tailored for active space wave function models. The correction relies on a short-range multideterminant correlation functional computed with a local range-separation parameter that self-adapts to the underlying wave function. This approach is analogous to that of Giner et al. [J. Chem. Phys. 2018, 149, 194301] which addresses the basis set incompleteness error, with the vital distinction that in our protocol the range-separation parameter remains finite in the complete basis set limit, ensuring nonzero short-range correlation. The proposed correlation functional compensates for the missing short-range correlation via two mechanisms: (i) an automatically adapting short-range parameter, which gauges the missing correlation

SUBMITTER: Hapka M 

PROVIDER: S-EPMC11345816 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature