he linear scaling local correlation approach, termed “cluster-in-molecule” (CIM), is extended to the coupled-cluster (CC) theory with singles and doubles (CCSD) and CC methods with singles, doubles, and noniterative triples, including CCSD(T) and the completely renormalized CR-CC(2,3) approach. The resulting CIM-CCSD, CIM-CCSD(T), and CIM-CR-CC(2,3) methods are characterized by (i) the linear scaling of the CPU time with the system size, (ii) the use of orthonormal orbitals in the CC subsystem calculations, (iii) the natural parallelism, (iv) the high computational efficiency, enabling calculations for much larger systems and at higher levels of CC theory than previously possible, and (v) the purely noniterative character of local triples corrections. By comparing the results of the canonical and CIM-CC calculations for normal alkanes and water clusters, it is shown that the CIM-CCSD, CIM-CCSD(T), and CIM-CR-CC(2,3) approaches accurately reproduce the corresponding canonical CC correlation and relative energies, while offering savings in the computer effort by orders of magnitude.

1 aLi, Wei1 aPiecuch, Piotr1 aGour, J., R1 aLi, Shuhua uhttps://icer.msu.edu/research/publications/local-correlation-calculations-using-standard-renormalized-coupled-cluster00777nas a2200229 4500008004100000245009000041210006900131260000800200300001200208490000800220653002200228653002800250653003000278653002100308100001100329700001900340700002000359700001900379700001100398700001500409856012300424 2008 eng d00aThe Biermann Battery in Cosmological MHD Simulations of Population III Star Formation0 aBiermann Battery in Cosmological MHD Simulations of Population I cdec aL57-L600 v68810acosmology: theory10aGalaxies: High-Redshift10aMagnetohydrodynamics: MHD10astars: formation1 aXu, H.1 aO'Shea, B., W.1 aCollins, D., C.1 aNorman, M., L.1 aLi, H.1 aLi, Shuhua uhttps://icer.msu.edu/research/publications/biermann-battery-cosmological-mhd-simulations-population-iii-star-formation