AI Article Synopsis
- The DLPNO-CCSD(T) method is useful for accurately calculating energies and properties of large systems, but it struggles with first-row transition metals due to their complex electronic structures.
- The main issues affecting accuracy are correlation effects from semicore orbitals and dynamic correlation-induced orbital relaxation (DCIOR) that the local MP2 guess fails to account for.
- The authors propose a strategy to eliminate errors from semicore correlation while enhancing method efficiency, and they provide a diagnostic tool to assess differences between DLPNO-CCSD(T) and canonical CCSD(T) in cases with significant orbital relaxation.
Article Abstract
While the domain-based local pair natural orbital coupled-cluster method with singles, doubles, and perturbative triples (DLPNO-CCSD(T)) has proven instrumental for computing energies and properties of large and complex systems accurately, calculations on first-row transition metals with a complex electronic structure remain challenging. In this work, we identify and address the two main error sources that influence the DLPNO-CCSD(T) accuracy in this context, namely, (i) correlation effects from the 3s and 3p semicore orbitals and (ii) dynamic correlation-induced orbital relaxation (DCIOR) effects that are not described by the local MP2 guess. We present a computational strategy that allows us to completely eliminate the DLPNO error associated with semicore correlation effects, while increasing, at the same time, the efficiency of the method. As regards the DCIOR effects, we introduce a diagnostic for estimating the deviation between DLPNO-CCSD(T) and canonical CCSD(T) for systems with significant orbital relaxation.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC10100528 | PMC |
| http://dx.doi.org/10.1021/acs.jctc.3c00087 | DOI Listing |
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