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

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 (C...

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Bibliographic Details
Main Author:	Balázs D. Lőrincz (20283036) (author)
Other Authors:	Péter R. Nagy (3162600) (author)
Published:	2024
Subjects:	Biophysics Biochemistry Cell Biology Genetics Molecular Biology Neuroscience Pharmacology Biotechnology Evolutionary Biology Plant Biology Biological Sciences not elsewhere classified Mathematical Sciences not elsewhere classified Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified soon become insufficient relatively routine access recent alternative uses good performance extends previous fo approaches complete basis set perturbative triple excitations accurate interaction energies function per center fo centers around large atomic orbital 72 atoms ), centered basis methods ζ ao bases small molecules due conventional augmented double ζ ao basis single fo center lno – ccsd fo centers conventional triple basis sets ζ ao challenging due accurate modeling sized dimers practical complication potential remedy often necessitating noncovalent dimers limit becomes less orbitals larger molecules larger complexes interacting subsystems floating orbitals diffuse functions currently applicable coupled cluster
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Advancing Non-Atom-Centered Basis Methods for More Accurate Interaction Energies: Benchmarks and Large-Scale Applications

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