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physics.chem-ph2022
A low-cost four-component relativistic equation of motion coupled cluster method based on frozen natural spinors: Theory, Implementation and Benchmark
Kshitijkumar Surjuse, Somesh Chamoli, Malaya K. Nayak +1
We present the theory and the implementation of a low-cost four-component relativistic equation of motion coupled cluster method for ionized states based on frozen natural spinors.…
physics.chem-ph2022★ 21 cited
A lower scaling four-component relativistic coupled cluster method based on natural spinors
Somesh Chamoli, Kshitijkumar Surjuse, Malaya K. Nayak +1
We present the theory, implementation, and benchmark results for a frozen natural spinors-based lower scaling four-component relativistic coupled cluster method. The natural spinor…