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The D4 dispersion correction is now available for the whole actinide series and r²SCAN-3c can also be used for these elements within ORCA6. Check out the joint paper of the Grimme lab, the Max-Planck-Institut für Kohlenforschung, and FACCTs. This work was also made possible by the new Dynamic Polarizabilities feature in ORCA 6 implemented by Benjamin Helmich-Paris and Miquel Garcia Ratés. https://lnkd.in/dG_BPDNU #ORCAqc #ORCA6 #actinides #londondispersion

Extension of the D3 and D4 London dispersion corrections to the full actinides series

Extension of the D3 and D4 London dispersion corrections to the full actinides series

pubs.rsc.org

Renjith Thomas

Dean, Global Partnership and Innovation| Associate Professor, Dept of Chemistry| Director, Centre for Theoretical and Computational Chemistry| St Berchmans College (Autonomous), Changanassery, Kerala, India

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