Basis Set Convergence and Empirical Approaches for Obtaining Accurate Diagonal Born−Oppenheimer Corrections from an Extensive Database of 200 Structurally Diverse Hydrocarbons

Title
Basis Set Convergence and Empirical Approaches for Obtaining Accurate Diagonal Born−Oppenheimer Corrections from an Extensive Database of 200 Structurally Diverse Hydrocarbons
Author(s)
Karton, Amir
( author )
OrcID: https://orcid.org/0000-0002-7981-508X
Email: akarton@une.edu.au
UNE Id une-id:akarton
Type of document
Journal Article
Language
en
Entity Type
Publication
Publisher
American Chemical Society
Place of publication
United States of America
DOI
10.1021/acs.jpca.5c02680
UNE publication id
une:1959.11/70805
Abstract

The Born−Oppenheimer (BO) approximation is fundamental to computational chemistry because it drastically simplifies the time-independent Schrödinger equation, making calculations for molecular systems computationally feasible. Accurate determination of the diagonal Born−Oppenheimer correction (DBOC) is essential for achieving benchmark accuracy in high-level thermochemical applications. Here, we establish the DBOC200HC database, consisting of 200 structurally diverse hydrocarbons with up to 18 carbon atoms (e.g., triamantane (C18H24)), including aliphatic, aromatic, antiaromatic, cyclic, noncyclic, and caged systems. Reference DBOCs are determined near the coupled-cluster singles and doubles complete basis set limit (CCSD/CBS) using additivity schemes based on HF/cc-pVQZ and CCSD/cc-pVnZ (n = D, T) calculations. Given the computational expense associated with CCSD/CBS calculations for large hydrocarbons, it is important to develop reliable yet computationally economical approximations. Several such approaches are assessed using the DBOC200HC database. While scaled Hartree−Fock methods offer limited improvement, methods incorporating first-order Møller−Plesset perturbation theory (MP1) perform significantly better. Specifically, calculating the DBOC at the MP1/cc-pVDZ level of theory and scaling the MP1 correlation component (ΔEDBOC MP1 = EDBOC MP1 − EDBOC HF ) by an empirical factor of 1.5447 yields the best balance between accuracy (RMSD = 0.026 kJ/mol) and computational cost (practically the same cost as HF/cc-pVDZ). This exceptionally low RMSD suggests that highly accurate DBOCs for use in high-level thermochemical protocols can be obtained via the scaled MP1 approach, without resorting to computationally more demanding levels of theory such as MP2 or CCSD. To validate our results, we further test the empirical methods optimized over the DBOC200HC database on an independent database of 12 larger hydrocarbons, including systems like dodecahedrane(CH)20.

Link
Citation
The Journal of Physical Chemistry Part A, p. 1-8
ISSN
1520-5215
1089-5639
Start page
1
End page
8

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