2 basis sets, for which one is DFT calc faster?

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    Basis Dft Sets
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SUMMARY

In density functional theory (DFT) calculations, basis set B, which contains 50 basis functions, is generally faster than basis set A with 100 basis functions. However, basis set A provides more accurate results due to its ability to yield lower energy calculations. The accuracy of a basis set is contingent upon the specific molecular system being analyzed, and larger basis sets do not always guarantee improved accuracy. Researchers are encouraged to conduct their own tests or consult relevant literature, particularly works by Don Truhlar from the University of Minnesota.

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AJ007
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Hello fellow physicist,
I'm new on this subject, I hope that you can help me clear some stuff out.

If I have 2 basis sets; A containing 100 basis functions and B containing 50 basis functions, for which one of them will a DFT calculation be faster?
Also, is a DFT calculation using basis sets A, more accurate than if it uses B?

Very thankful,
Best regards
AJ
 
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AJ007 said:
Hello fellow physicist,
I'm new on this subject, I hope that you can help me clear some stuff out.

If I have 2 basis sets; A containing 100 basis functions and B containing 50 basis functions, for which one of them will a DFT calculation be faster?
Also, is a DFT calculation using basis sets A, more accurate than if it uses B?

Very thankful,
Best regards
AJ
Generally speaking, B would be faster, A would be more precise (lower energies). This is because your completing more calculations for the extra basis functions, but the density in A would be more realistic.
 
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As Ben said, "Generally speaking" B would be faster. However, it should be noted that accuracy of a certain basis set truly depends on the system (molecule) you are dealing with. A larger basis set may not necessarily give more accurate results. You need to do your own tests of basis sets or look up references from journal aritcles. I would suggest looking up works by Don Truhlar from U Minnesota - he must have something out there.
 
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