Top Tweets for #DFTCantCaptureDispersion
How well does the Axilrod-Teller potential work?
Here's a plot of the 3-body correction for the rotation of a Ne in a Ne3 system. Compared to MP2 and an approx. of CASCI with the CCSD method (based on a PySCF example).
#SuprisinglyWell #PySCF #DFTCantCaptureDispersion #CompChem
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