The theoretical investigation of large aromatic compounds interacting with atomic oxygen is a computationally very challenging problem for the requirements in terms of computer time and scratch disk space. The use of very accurate methods like the CCSD(T) with very extended basis sets is unfeasible. It is necessary to use less expensive methods. In this article we consider a computational strategy able to provide reasonably accurate results with affordable computing costs.
A Computational Strategy for the Theoretical Investigation of the Reactions Between Atomic Oxygen and Aromatic Compounds
Rosi M.
;Balucani N.;Casavecchia P.;Mancini L.;Pannacci G.;Vanuzzo G.
2024
Abstract
The theoretical investigation of large aromatic compounds interacting with atomic oxygen is a computationally very challenging problem for the requirements in terms of computer time and scratch disk space. The use of very accurate methods like the CCSD(T) with very extended basis sets is unfeasible. It is necessary to use less expensive methods. In this article we consider a computational strategy able to provide reasonably accurate results with affordable computing costs.File in questo prodotto:
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