Reduced-scaling double hybrid DFT with rapid basis set convergence through localized pair natural orbital F12

Abstract

Following earlier work [Mehta, N.; Martin, J. M. L.; J. Chem. Theory Comput. 2022, 18, acs.jctc.2c00426] that showed how the slow basis set convergence of double hybrid density functional theory can be obviated by the use of F12 explicit correlation in the GLPT2 step (second order Görling-Levy perturbation theory), we demonstrate here, for the very large and chemically diverse GMTKN55 benchmark suite, and using the B2GP-PLYP-D3BJ functional as a proof of principle, that the CPU time scaling of this step can be reduced (asymptotically linearized) using the PNO-L (pair natural orbitals, localized) approximation, at negligible cost in accuracy.

Published version [Open Access CC:BY 4.0]

References in corpus (3)

• The cc-pV5Z-F12 basis set: reaching the basis set limit in explicitly correlated calculations
• The aug-cc-pVnZ-F12 Basis Set Family: Correlation Consistent Basis Sets for Explicitly Correlated Benchmark Calculations on Anions and Noncovalent Complexes
• Explicitly correlated double hybrid DFT: a comprehensive analysis of the basis set convergence on the GMTKN55 database

Cited by in corpus (2)

• Explicitly correlated double hybrid DFT: a comprehensive analysis of the basis set convergence on the GMTKN55 database
• Is explicitly correlated double hybrid DFT advantageous for vibrational frequencies?