Advancing Non-Atom-Centered Basis Methods for More Accurate Interaction Energies: Benchmarks and Large-Scale Applications.

ABSTRACT: Recent advances in local electron correlation approaches have enabled the relatively routine access to CCSD(T) [that is, coupled cluster (CC) with single, double, and perturbative triple excitations] computations for molecules of a hundred or more atoms. Here, approaching their complete basis set (CBS) limit becomes more challenging due to extensive basis set superposition errors, often necessitating the use of large atomic orbital (AO) basis sets with diffuse functions. Here, we study a potential remedy in the form of non-atom-centered or floating orbitals (FOs). FOs are still rarely employed even for small molecules due to the practical complication of defining their position, number, exponents, etc. The most frequently used FO method thus simply places a single FO center with a large nu

SUBMITTER: Lorincz BD 

PROVIDER: S-EPMC11613648 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature