On the basis-set extrapolation

2015/07/29 by Suresh Chandra, Chandra, Suresh, Mohit K. Sharma +1 · 1 citation
Chemistry · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Instrumentation and Methods for Astrophysics (astro-ph.IM) #Quantum chaos and dynamical systems #Scientific Research and Discoveries

paper · pdf · doi:10.48550/arxiv.1507.08684

openalex publication_date 2015/07/29 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

A possible solution for the problem of memory-size and computer-time, is the extrapolation of basis-set¹. This extrapolation has two exponents α and β, corresponding to the HF (reference energy) and the energy of correlations (EC), respectively. For a given system, the exponents are taken as constant², and potential energy surfaces (PES) are generated. We have found that the values of α and β are not constant, but vary from position to position in the system. How to deal with such situation and get very accurate PES, is discussed.

Cited by

• Data-driven complete basis set limit estimates from a minimal auxiliary basis

Related

• Accurate extrapolation of MP2 correlation energies for small correlation-consistent core-valence basis sets
• Basis Set Superposition Errors Are Partly Basis Set Imbalances
• Extrapolation to complete basis-set limit in density-functional theory by quantile random-forest models
• Correcting basis set incompleteness in wave function correlation energy by dressing electronic Hamiltonian with an effective short-range interaction
• A universal reduced basis for the calibration of covariant energy density functionals