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We present the theory and the implementation of a low-cost four-componentrelativistic equation of motion coupled cluster method for ionized states basedon frozen natural spinors. A single threshold (natural spinor occupancy) cancontrol the accuracy of the calculated ionization potential values. Frozennatural spinors can significantly reduce the computational cost for valence andcore-ionization energies with systematically controllable accuracy. Theconvergence of the ionization potential values with respect to the naturalspinor occupancy threshold becomes slower with the increase in basis setdimension. However, the use of a natural spinor threshold of 10-5 and 10-6gives excellent agreement with experimental results for valence and coreionization energies, respectively.

the journal of chemical physics

A low-cost four-component relativistic equation of motion coupled  cluster method based on frozen natural spinors: Theory, Implementation and  Benchmark