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Question on CPU timings and/or ratio resp. DLPNO-CCSD(T) and wB97X-2-D for protein of ca. 1M Da
Suppose one has a protein of about 1 million Da, and performs a DLPNO-CCSD(T)/def2-TZVPPD/AutoAux/AutoAux calculation, and then performs a wB97X-2-D/def2-TZVPPD/AutoAux/AutoAux calculation, both via ...
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11
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What are Pair Natural Orbitals?
Recently, I came across electron correlation methods that use local pair natural orbitals (LPNOs) or domain-based local pair natural orbitals (DLPNO), such as DLPNO-MP2, DLPNO-CCSD etc. The dynamic ...
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