On the Use of Benchmarks for Multiple Properties †
Abstract
:1. Introduction
- choosing the method giving the best results for two properties, A and B;
- choosing the method giving the best results for property B, knowing that property A is well described.
2. When Condensed Information Is Not Sufficient
2.1. Setting the Problem
- when good results are needed for both property A and property B?
- when it is guaranteed (it can be checked) that A is well described, but good results for property B are also needed?
2.2. Two Properties Simultaneously Needed
3. Improving the Quality of the Approximations Reduces the Risk of Unreliable Selection
4. Conclusions
Author Contributions
Conflicts of Interest
References
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Method | ||||
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LDA | ||||
PBEsol | ||||
HISS |
Corrected Method | ||||
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LDA | ||||
PBEsol | ||||
HISS |
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Civalleri, B.; Dovesi, R.; Pernot, P.; Presti, D.; Savin, A. On the Use of Benchmarks for Multiple Properties. Computation 2016, 4, 20. https://doi.org/10.3390/computation4020020
Civalleri B, Dovesi R, Pernot P, Presti D, Savin A. On the Use of Benchmarks for Multiple Properties. Computation. 2016; 4(2):20. https://doi.org/10.3390/computation4020020
Chicago/Turabian StyleCivalleri, Bartolomeo, Roberto Dovesi, Pascal Pernot, Davide Presti, and Andreas Savin. 2016. "On the Use of Benchmarks for Multiple Properties" Computation 4, no. 2: 20. https://doi.org/10.3390/computation4020020