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Local coupled-cluster methods with orbital-specific virtual orbitals: OSV-LCCSD(T)

Local coupled cluster methods can optionally use orbital specific virtual orbitals (OSVs), see J. Yang, G. K. L. Chan, F. R. Manby, M. Schütz, and H.-J. Werner, The orbital-specific virtual local coupled-cluster singles and doubles method: OSV-LCCSD, J. Chem. Phys. 136, 144105 (2012). The main advantage of this method is that the accuracy of the domain approximation can be controlled by a single parameter. Further developments that also use pair-natural orbitals (PNOs) as descibed in C. Krause and H.-J. Werner, Perspective: Comparison of explicitly correlated local coupled-cluster methods with various choices of virtual orbitals, Phys. Chem. Chem. Phys. 14, 7591-7604 (2012) are in progress. A preliminary parallel PNO-LMP2-F12 method is already available.



molpro@molpro.net 2017-12-14