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Utilizing modern basis sets for higher accuracy
Thanks to its speed advantage, Promethium customers can achieve DFT results with the same or higher accuracy than other DFT software, depending on the level of theory selected.
Promethium’s default settings focus on modern, robust electronic structure methods such as ωB97M-V and the Karlsruhe "def2" basis sets.
Beyond these modern methods, legacy basis sets like B3LYP/6-31G* are supported (though not recommended). In “Best-Practice DFT Protocols for Basic Molecular Computational Chemistry” by Stefan Grimme et al, the authors state: "Unfortunately, in some QM programs, the default methods are outdated […] A prominent example is the popular B3LYP/6-31G* […] that is still frequently used even though it is known to perform poorly even for simple cases" (10.26434/chemrxiv-2022-n304h-v2).
In the below example (Table 1), the Interaction Energy for DNA base stacking complex (adenine & thymine) is calculated from the S22 benchmark dataset: 10.1039/B600027D for various basis sets. In the example, Promethium’s default for Single Point Calculations (ωB97M-V/def2-TZVP) achieves an accuracy (absolute error) of 0.13 kcal/mol compared to CCSD(T)/CBS and within 0.25 kcal/mol mean absolute error (MAE) for the complete S22 dataset.
The accuracy of common functional/basis sets is compared below. Reference: 10.1039/B600027D, table 3, number 15. CCSD(T) value: -12.23 kcal/mol:
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