Assessment of DLPNO‐CCSD(T)‐F12 and its use for the formulation of the low‐cost and reliable L‐W1X composite method
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DOI: 10.1002/jcc.26892
Abstract: In the present study, we have investigated the performance of RIJCOSX DLPNO‐CCSD(T)‐F12 methods for a wide range of systems. Calculations with a high‐accuracy option [“DefGrid3 RIJCOSX DLPNO‐CCSD(T1)‐F12”] extrapolated to the complete‐basis‐set limit using the maug‐cc‐pV[D+d,T+d]Z… read more here.
Keywords: rijcosx dlpno; ccsd f12; dlpno ccsd; ccsd ... See more keywords