研究目的
To accurately calculate relative energies of fullerenes and assess the performance of DFT, double-hybrid DFT (DHDFT), and MP2-based ab initio methods for C60 isomerization energies.
研究成果
The study concludes that meta-GGA functionals show the best performance relative to computational cost for the calculation of fullerene isomerization energies. Inclusion of very small percentages of exact Hartree–Fock exchange (3–5%) slightly improves the performance of the GGA and meta-GGA functionals, but their performance rapidly deteriorates with larger percentages. Empirical D3 and D3BJ dispersion corrections have a minor effect on performance.
研究不足
The study is limited by the high computational cost associated with CCSD(T)/6-31G(d) calculations, restricting the consideration to highly symmetric isomers. Additionally, the performance of DFT methods does not exhibit the normal improvement along the rungs of Jacob’s Ladder with respect to C60 isomerization energies.
1：Experimental Design and Method Selection:
The study uses the high-level G4(MP2) composite procedure to calculate the electronic energies of eight C60 isomers. DFT, DHDFT, and MP2-based ab initio methods are assessed against these benchmark values.
2：Sample Selection and Data Sources:
Eight C60 isomers are selected for the study, with their geometries optimized at the PBE-D3/Def2-TZVPP level of theory.
3：List of Experimental Equipment and Materials:
The study utilizes computational resources from the National Computational Infrastructure (NCI) and the Linux cluster of the Karton group.
4：Experimental Procedures and Operational Workflow:
All ab initio calculations involved in the G4(MP2) procedure were calculated using Molpro 2016. All DFT and DHDFT calculations were performed using the Gaussian 16 program suite.
5：All DFT and DHDFT calculations were performed using the Gaussian 16 program suite.
Data Analysis Methods:
5. Data Analysis Methods: The performance of DFT and ab initio procedures is assessed using root-mean-square deviations (RMSDs) and mean absolute deviations (MADs) relative to G4(MP2) reference values.
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